ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone

C36H44O3 — CID 171628471

IUPACethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone
SMILESC#CCc1ccc(C)c(C(=O)C#C)c1.CC.CC(=O)c1cc(C(C)C)c2ccccc2c1.CCCCC(C)=O
InChIInChI=1S/C15H16O.C13H10O.C6H12O.C2H6/c1-10(2)15-9-13(11(3)16)8-12-6-4-5-7-14(12)15;1-4-6-11-8-7-10(3)12(9-11)13(14)5-2;1-3-4-5-6(2)7;1-2/h4-10H,1-3H3;1-2,7-9H,6H2,3H3;3-5H2,1-2H3;1-2H3
InChIKeySWTDPCQTFKDGOR-UHFFFAOYSA-N
MW524.75 g/mol
LogP8.94
Rot. Bonds7

About ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone

ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone (PubChem CID 171628471) has the molecular formula C36H44O3 and a molecular weight of 524.75 g/mol. Its IUPAC name is ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone.

Molecular Properties

Compound Nameethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone
PubChem CID171628471
Molecular FormulaC36H44O3
Molecular Weight524.75 g/mol
Exact Mass524.33
IUPAC Nameethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone
SMILESC#CCc1ccc(C)c(C(=O)C#C)c1.CC.CC(=O)c1cc(C(C)C)c2ccccc2c1.CCCCC(C)=O
InChIInChI=1S/C15H16O.C13H10O.C6H12O.C2H6/c1-10(2)15-9-13(11(3)16)8-12-6-4-5-7-14(12)15;1-4-6-11-8-7-10(3)12(9-11)13(14)5-2;1-3-4-5-6(2)7;1-2/h4-10H,1-3H3;1-2,7-9H,6H2,3H3;3-5H2,1-2H3;1-2H3
InChIKeySWTDPCQTFKDGOR-UHFFFAOYSA-N
XLogP8.94
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-methyl-N-[1-[3-[(E)-1-(4-oxopentylamino)prop-1-en-2-yl]naphthalen-1-yl]ethyl]benzamide;methane
CID 171628493
5-naphthalen-1-ylheptadecan-2-one
CID 142778100
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
1,2-dibutyl-3-propan-2-ylnaphthalene
CID 154241338
4-methylbenzene-1,3-dicarboxylic acid;1-naphthalen-1-ylethanone
CID 174709579
1-(5-ethyl-2-propan-2-ylphenyl)ethanone
CID 117281997
(4S)-4-(3-bromonaphthalen-1-yl)-1-[2-methyl-5-(2-methylidenehept-6-enyl)phenyl]pentan-1-one
CID 171628489
1-(4-methylphenyl)ethanone;pentan-2-one;toluene
CID 157441299
pentan-2-one;1-phenylethanone
CID 142883835
1-(4-benzoylnaphthalen-2-yl)ethanone
CID 11311862
hexan-2-one;1-methyl-2-propylbenzene
CID 144659527
N-pentylnaphthalene-2-carboxamide
CID 91722098

Frequently Asked Questions

What is the IUPAC name of ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone?
The IUPAC name of ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone (CID 171628471) is ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone.
What is the SMILES notation for ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone?
The canonical SMILES for ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone is C#CCc1ccc(C)c(C(=O)C#C)c1.CC.CC(=O)c1cc(C(C)C)c2ccccc2c1.CCCCC(C)=O.
What is the InChIKey of ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone?
The InChIKey is SWTDPCQTFKDGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C13H10O.C6H12O.C2H6/c1-10(2)15-9-13(11(3)16)8-12-6-4-5-7-14(12)15;1-4-6-11-8-7-10(3)12(9-11)13(14)5-2;1-3-4-5-6(2)7;1-2/h4-10H,1-3H3;1-2,7-9H,6H2,3H3;3-5H2,1-2H3;1-2H3.
What are the key properties of ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone?
ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone has a molecular weight of 524.75 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexan-2-one;1-(2-methyl-5-prop-2-ynylphenyl)prop-2-yn-1-one;1-(4-propan-2-ylnaphthalen-2-yl)ethanone is sourced from PubChem (CID 171628471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).