butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal

C86H182BNO11 — CID 176969626

IUPACbutane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal
SMILESCC.CC.CC.CC.CC.CC.CC.CCCC.CCCCCCCC/C=B/CC(COC)CC(=O)OCC1CCCN1C(=O)OCC(C)CCCCCC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC=O
InChIInChI=1S/C30H56BNO5.C16H30O4.C13H26O.C9H18O.C4H10.7C2H6/c1-5-7-9-11-12-13-15-19-31-22-27(24-35-4)21-29(33)36-25-28-18-16-20-32(28)30(34)37-23-26(3)17-14-10-8-6-2;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;1-2-3-4-5-6-7-8-9-10;1-3-4-2;7*1-2/h19,26-28H,5-18,20-25H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;9H,2-8H2,1H3;3-4H2,1-2H3;7*1-2H3
InChIKeyOOSDMCIKXJWSJN-UHFFFAOYSA-N
MW1417.21 g/mol
LogP27.21
Rot. Bonds51

About butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal

butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal (PubChem CID 176969626) has the molecular formula C86H182BNO11 and a molecular weight of 1417.21 g/mol. Its IUPAC name is butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal.

Molecular Properties

Compound Namebutane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal
PubChem CID176969626
Molecular FormulaC86H182BNO11
Molecular Weight1417.21 g/mol
Exact Mass1416.38
IUPAC Namebutane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal
SMILESCC.CC.CC.CC.CC.CC.CC.CCCC.CCCCCCCC/C=B/CC(COC)CC(=O)OCC1CCCN1C(=O)OCC(C)CCCCCC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC=O
InChIInChI=1S/C30H56BNO5.C16H30O4.C13H26O.C9H18O.C4H10.7C2H6/c1-5-7-9-11-12-13-15-19-31-22-27(24-35-4)21-29(33)36-25-28-18-16-20-32(28)30(34)37-23-26(3)17-14-10-8-6-2;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;1-2-3-4-5-6-7-8-9-10;1-3-4-2;7*1-2/h19,26-28H,5-18,20-25H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;9H,2-8H2,1H3;3-4H2,1-2H3;7*1-2H3
InChIKeyOOSDMCIKXJWSJN-UHFFFAOYSA-N
XLogP27.21
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.21
LogP ≤ 527.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal with MolForge

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Related Compounds

ethane;[4-[[1-(4-ethylheptanoyl)pyrrolidin-2-yl]methoxy]-2-(nonanoyloxymethyl)-4-oxobutyl] nonanoate;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one
CID 176969615
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
3-[2-methoxyethyl(methyl)amino]propyl (2S,6R)-2,6-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]piperidine-1-carboxylate
CID 177121040
2-ethylhexyl 10-oxodecanoate
CID 71343959
(1-methylazepan-4-yl) (2S,7R)-2,7-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]azepane-1-carboxylate
CID 177121022
ethane;[5-methyl-2-(nonanoyloxymethyl)-4-oxoheptyl] nonanoate;4-nonanoyloxy-3-(nonanoyloxymethyl)butanoic acid;propane;propyl 3-methylpyrrolidine-1-carboxylate
CID 176969648
2-piperidin-1-ylethyl (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121216
2-(dipropylamino)ethyl (2R,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121075
(1-methylazepan-4-yl) (2S,5S)-2,5-bis[[4-nonanoyloxy-3-(nonanoyloxymethyl)butanoyl]oxymethyl]pyrrolidine-1-carboxylate
CID 177121101
2-methylundecyl undecanoate
CID 71429255
ethane;2-hexyldecyl 6-[3-hydroxypropyl(6-oxohexyl)amino]hexanoate;iodomethane;7-(methoxymethyl)pentadecane
CID 167495428
[2-(methoxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-methylpiperidine-3-carboxylate
CID 146280108

Frequently Asked Questions

What is the IUPAC name of butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal?
The IUPAC name of butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal (CID 176969626) is butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal.
What is the SMILES notation for butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal?
The canonical SMILES for butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal is CC.CC.CC.CC.CC.CC.CC.CCCC.CCCCCCCC/C=B/CC(COC)CC(=O)OCC1CCCN1C(=O)OCC(C)CCCCCC.CCCCCCCCC(=O)C(C)CC.CCCCCCCCC(=O)OCC(CC)CC(=O)OC.CCCCCCCCC=O.
What is the InChIKey of butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal?
The InChIKey is OOSDMCIKXJWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56BNO5.C16H30O4.C13H26O.C9H18O.C4H10.7C2H6/c1-5-7-9-11-12-13-15-19-31-22-27(24-35-4)21-29(33)36-25-28-18-16-20-32(28)30(34)37-23-26(3)17-14-10-8-6-2;1-4-6-7-8-9-10-11-15(17)20-13-14(5-2)12-16(18)19-3;1-4-6-7-8-9-10-11-13(14)12(3)5-2;1-2-3-4-5-6-7-8-9-10;1-3-4-2;7*1-2/h19,26-28H,5-18,20-25H2,1-4H3;14H,4-13H2,1-3H3;12H,4-11H2,1-3H3;9H,2-8H2,1H3;3-4H2,1-2H3;7*1-2H3.
What are the key properties of butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal?
butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal has a molecular weight of 1417.21 g/mol, XLogP of 27.21, 51 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;(2-ethyl-4-methoxy-4-oxobutyl) nonanoate;3-methyldodecan-4-one;2-methyloctyl 2-[[3-(methoxymethyl)-4-nonylideneboranylbutanoyl]oxymethyl]pyrrolidine-1-carboxylate;nonanal is sourced from PubChem (CID 176969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).