4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one

C42H76O — CID 130459222

IUPAC4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(C)C/C=C\CCCCC)CCC(=O)CC1
InChIInChI=1S/C42H76O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-36-42(38-34-41(43)35-39-42)37-31-27-23-21-25-29-33-40(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,40H,4-11,14,17-23,25-27,29-39H2,1-3H3/b13-12-,16-15-,28-24-
InChIKeyUGBRYGVBWAJONF-VXVJEQRYSA-N
MW597.07 g/mol
LogP14.60
Rot. Bonds30

About 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one

4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one (PubChem CID 130459222) has the molecular formula C42H76O and a molecular weight of 597.07 g/mol. Its IUPAC name is 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one
PubChem CID130459222
Molecular FormulaC42H76O
Molecular Weight597.07 g/mol
Exact Mass596.59
IUPAC Name4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(C)C/C=C\CCCCC)CCC(=O)CC1
InChIInChI=1S/C42H76O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-36-42(38-34-41(43)35-39-42)37-31-27-23-21-25-29-33-40(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,40H,4-11,14,17-23,25-27,29-39H2,1-3H3/b13-12-,16-15-,28-24-
InChIKeyUGBRYGVBWAJONF-VXVJEQRYSA-N
XLogP14.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.07
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-10-methyloctadec-7-ene
CID 173194246
(E)-5-methyltetradec-7-ene
CID 173194503
(9Z,12Z)-7-methyloctadeca-9,12-dienoic acid
CID 175030435
N,N-dimethyl-1-[2-[(Z)-12-methyloctadec-9-enyl]-2-[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]methanamine
CID 139380831
9,16-dimethyltetracos-11-ene
CID 123705440
8-methyltridec-5-ene
CID 123857568
(6Z,27Z,30Z)-9-methylhexatriaconta-6,27,30-triene-18,18-diol
CID 143992012
ethane;propane;(6Z,9Z,28Z)-19,19,31-trimethylhexatriaconta-6,9,28-triene
CID 172596693
(E)-13-methyltetracos-6-ene
CID 173194183
12-methylicos-6-ene
CID 91498266
(Z)-9-methylheptadec-6-enoic acid
CID 52921788
16-methyl-2-octadecyldocos-13-enoic acid
CID 174214728

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one?
The IUPAC name of 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one (CID 130459222) is 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one.
What is the SMILES notation for 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one?
The canonical SMILES for 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCCC(C)C/C=C\CCCCC)CCC(=O)CC1.
What is the InChIKey of 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one?
The InChIKey is UGBRYGVBWAJONF-VXVJEQRYSA-N. The full InChI is InChI=1S/C42H76O/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-22-26-30-36-42(38-34-41(43)35-39-42)37-31-27-23-21-25-29-33-40(3)32-28-24-11-9-7-5-2/h12-13,15-16,24,28,40H,4-11,14,17-23,25-27,29-39H2,1-3H3/b13-12-,16-15-,28-24-.
What are the key properties of 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one?
4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one has a molecular weight of 597.07 g/mol, XLogP of 14.60, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-9-methylheptadec-11-enyl]-4-[(9Z,12Z)-octadeca-9,12-dienyl]cyclohexan-1-one is sourced from PubChem (CID 130459222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).