2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione

C139H216O28 — CID 158380821

IUPAC2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione
SMILESC.C.C.C#CCC(CC(=O)CCCC(C)=O)C(=O)CC.C#CCC(CC(=O)CCCC)C(=O)CC.C#CCC(CC(=O)OCCOCCC(C)=O)C(=O)CC.C#CCC(CC(=O)OCCOCCC)C(=O)CC.C#CCC(CC)CC(=O)CCCC.C#CCC(CC)CC(=O)OCCOCCC.C#CCC(CC)CC(=O)OCCOCCC(C)=O.C#CCCCC(=O)CC(CC#C)C(=O)CC.C#CCCCC(=O)CC(CC)CC#C.C#CCCOCCOC(=O)CC(CC)CC#C
InChIInChI=1S/C15H22O5.2C14H22O4.2C14H20O3.C14H18O2.C13H22O3.C13H20O2.C13H18O.C12H20O.3CH4/c1-4-6-13(14(17)5-2)11-15(18)20-10-9-19-8-7-12(3)16;1-4-6-13(5-2)11-14(16)18-10-9-17-8-7-12(3)15;1-4-7-12(13(15)6-3)11-14(16)18-10-9-17-8-5-2;1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15;1-4-7-9-16-10-11-17-14(15)12-13(6-3)8-5-2;1-4-7-8-10-13(15)11-12(9-5-2)14(16)6-3;1-4-7-12(6-3)11-13(14)16-10-9-15-8-5-2;1-4-7-9-12(14)10-11(8-5-2)13(15)6-3;1-4-7-8-10-13(14)11-12(6-3)9-5-2;1-4-7-9-12(13)10-11(6-3)8-5-2;;;/h1,13H,5-11H2,2-3H3;1,13H,5-11H2,2-3H3;1,12H,5-11H2,2-3H3;1,12H,5-10H2,2-3H3;1-2,13H,6-12H2,3H3;1-2,12H,6-11H2,3H3;1,12H,5-11H2,2-3H3;2,11H,4,6-10H2,1,3H3;1-2,12H,6-11H2,3H3;2,11H,4,6-10H2,1,3H3;3*1H4
InChIKeyGVTNUEYBJLXYMP-UHFFFAOYSA-N
MW2335.23 g/mol
LogP25.21
Rot. Bonds88

About 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione

2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione (PubChem CID 158380821) has the molecular formula C139H216O28 and a molecular weight of 2335.23 g/mol. Its IUPAC name is 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione.

Molecular Properties

Compound Name2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione
PubChem CID158380821
Molecular FormulaC139H216O28
Molecular Weight2335.23 g/mol
Exact Mass2333.55
IUPAC Name2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione
SMILESC.C.C.C#CCC(CC(=O)CCCC(C)=O)C(=O)CC.C#CCC(CC(=O)CCCC)C(=O)CC.C#CCC(CC(=O)OCCOCCC(C)=O)C(=O)CC.C#CCC(CC(=O)OCCOCCC)C(=O)CC.C#CCC(CC)CC(=O)CCCC.C#CCC(CC)CC(=O)OCCOCCC.C#CCC(CC)CC(=O)OCCOCCC(C)=O.C#CCCCC(=O)CC(CC#C)C(=O)CC.C#CCCCC(=O)CC(CC)CC#C.C#CCCOCCOC(=O)CC(CC)CC#C
InChIInChI=1S/C15H22O5.2C14H22O4.2C14H20O3.C14H18O2.C13H22O3.C13H20O2.C13H18O.C12H20O.3CH4/c1-4-6-13(14(17)5-2)11-15(18)20-10-9-19-8-7-12(3)16;1-4-6-13(5-2)11-14(16)18-10-9-17-8-7-12(3)15;1-4-7-12(13(15)6-3)11-14(16)18-10-9-17-8-5-2;1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15;1-4-7-9-16-10-11-17-14(15)12-13(6-3)8-5-2;1-4-7-8-10-13(15)11-12(9-5-2)14(16)6-3;1-4-7-12(6-3)11-13(14)16-10-9-15-8-5-2;1-4-7-9-12(14)10-11(8-5-2)13(15)6-3;1-4-7-8-10-13(14)11-12(6-3)9-5-2;1-4-7-9-12(13)10-11(6-3)8-5-2;;;/h1,13H,5-11H2,2-3H3;1,13H,5-11H2,2-3H3;1,12H,5-11H2,2-3H3;1,12H,5-10H2,2-3H3;1-2,13H,6-12H2,3H3;1-2,12H,6-11H2,3H3;1,12H,5-11H2,2-3H3;2,11H,4,6-10H2,1,3H3;1-2,12H,6-11H2,3H3;2,11H,4,6-10H2,1,3H3;3*1H4
InChIKeyGVTNUEYBJLXYMP-UHFFFAOYSA-N
XLogP25.21
TPSA399.56 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds88
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002335.23
LogP ≤ 525.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione with MolForge

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Launch Full Analysis

Related Compounds

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2-propoxyethyl 3-octyltridecanoate
CID 23148822
1-(2-methoxyethoxy)oct-7-yn-3-one
CID 102927462
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
3-[2-(2-but-3-ynoxyethoxy)-2-oxoethyl]-5,5-dimethyl-4-oxohexanoic acid
CID 160755281
propyl undec-10-ynoate
CID 91697638
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
7-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]dec-9-yn-5-one;N-[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxo-2-prop-2-ynyloctanamide;(3S,4S,6S)-6-[2-(difluoromethyl)-4-(hex-5-ynoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;N-[4-[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(fluoromethyl)phenyl]hex-5-ynamide;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]hex-5-ynoate;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]hex-5-ynoate;2-propoxyethyl 3-[[3-(difluoromethyl)-4-[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]hex-5-ynoate
CID 162211475
1-methoxytetradecane;2-(2-propoxyethoxy)ethyl 4-oxopentanoate
CID 158036781
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058

Frequently Asked Questions

What is the IUPAC name of 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione?
The IUPAC name of 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione (CID 158380821) is 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione.
What is the SMILES notation for 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione?
The canonical SMILES for 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione is C.C.C.C#CCC(CC(=O)CCCC(C)=O)C(=O)CC.C#CCC(CC(=O)CCCC)C(=O)CC.C#CCC(CC(=O)OCCOCCC(C)=O)C(=O)CC.C#CCC(CC(=O)OCCOCCC)C(=O)CC.C#CCC(CC)CC(=O)CCCC.C#CCC(CC)CC(=O)OCCOCCC.C#CCC(CC)CC(=O)OCCOCCC(C)=O.C#CCCCC(=O)CC(CC#C)C(=O)CC.C#CCCCC(=O)CC(CC)CC#C.C#CCCOCCOC(=O)CC(CC)CC#C.
What is the InChIKey of 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione?
The InChIKey is GVTNUEYBJLXYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5.2C14H22O4.2C14H20O3.C14H18O2.C13H22O3.C13H20O2.C13H18O.C12H20O.3CH4/c1-4-6-13(14(17)5-2)11-15(18)20-10-9-19-8-7-12(3)16;1-4-6-13(5-2)11-14(16)18-10-9-17-8-7-12(3)15;1-4-7-12(13(15)6-3)11-14(16)18-10-9-17-8-5-2;1-4-7-12(14(17)5-2)10-13(16)9-6-8-11(3)15;1-4-7-9-16-10-11-17-14(15)12-13(6-3)8-5-2;1-4-7-8-10-13(15)11-12(9-5-2)14(16)6-3;1-4-7-12(6-3)11-13(14)16-10-9-15-8-5-2;1-4-7-9-12(14)10-11(8-5-2)13(15)6-3;1-4-7-8-10-13(14)11-12(6-3)9-5-2;1-4-7-9-12(13)10-11(6-3)8-5-2;;;/h1,13H,5-11H2,2-3H3;1,13H,5-11H2,2-3H3;1,12H,5-11H2,2-3H3;1,12H,5-10H2,2-3H3;1-2,13H,6-12H2,3H3;1-2,12H,6-11H2,3H3;1,12H,5-11H2,2-3H3;2,11H,4,6-10H2,1,3H3;1-2,12H,6-11H2,3H3;2,11H,4,6-10H2,1,3H3;3*1H4.
What are the key properties of 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione?
2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione has a molecular weight of 2335.23 g/mol, XLogP of 25.21, 88 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynoxyethyl 3-ethylhex-5-ynoate;7-ethyldec-9-yn-5-one;4-ethylundeca-1,10-diyn-6-one;methane;2-(3-oxobutoxy)ethyl 3-ethylhex-5-ynoate;2-(3-oxobutoxy)ethyl 3-propanoylhex-5-ynoate;2-propoxyethyl 3-ethylhex-5-ynoate;2-propoxyethyl 3-propanoylhex-5-ynoate;4-prop-2-ynyldecane-3,6-dione;8-prop-2-ynylundecane-2,6,9-trione;4-prop-2-ynylundec-10-yne-3,6-dione is sourced from PubChem (CID 158380821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).