(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one

C47H87NO — CID 58559635

IUPAC(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CC(=O)C1CCCC(N(C)C)C1
InChIInChI=1S/C47H87NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-47(49)45-40-37-41-46(43-45)48(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,44-46H,5-12,14,16-18,23-43H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyCMVAVTPERNICST-YVFFZHSKSA-N
MW682.22 g/mol
LogP15.31
Rot. Bonds35

About (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one

(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one (PubChem CID 58559635) has the molecular formula C47H87NO and a molecular weight of 682.22 g/mol. Its IUPAC name is (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one.

Molecular Properties

Compound Name(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
PubChem CID58559635
Molecular FormulaC47H87NO
Molecular Weight682.22 g/mol
Exact Mass681.68
IUPAC Name(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CC(=O)C1CCCC(N(C)C)C1
InChIInChI=1S/C47H87NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-47(49)45-40-37-41-46(43-45)48(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,44-46H,5-12,14,16-18,23-43H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyCMVAVTPERNICST-YVFFZHSKSA-N
XLogP15.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one with MolForge

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Related Compounds

heptatriaconta-6,9,28-trien-19-yl 3-(dimethylamino)cyclohexane-1-carboxylate
CID 77481364
(8E,12Z,15Z)-1-[4-(methylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-8,12,15-trien-1-one
CID 155439866
N,N-dimethyl-3-nonyldocos-13-enamide
CID 123595893
heptatriaconta-3,6,9,28,31-pentaen-19-yl 4-(dimethylamino)cyclohexane-1-carboxylate
CID 77481367
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
N,N-dimethylcyclohexanamine;(Z)-octadec-9-enoic acid
CID 131882797
N,N-dimethyl-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]dodecanamide
CID 88559466
(2S)-N,N-dimethyl-2-nonylhenicosa-12,15-dien-1-amine
CID 175125330
19-propyltritriaconta-6,9,24-triene
CID 54372361
(15Z,18Z)-N,N-dimethyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-1-amine
CID 171447799
2-methylicosa-11,14-dienamide
CID 175746328
[(5Z,8Z,27Z,30Z)-hexatriaconta-5,8,27,30-tetraen-18-yl] 2-(dimethylamino)cyclohexane-1-carboxylate
CID 134388249

Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The IUPAC name of (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one (CID 58559635) is (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one.
What is the SMILES notation for (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The canonical SMILES for (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CC(=O)C1CCCC(N(C)C)C1.
What is the InChIKey of (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The InChIKey is CMVAVTPERNICST-YVFFZHSKSA-N. The full InChI is InChI=1S/C47H87NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(42-47(49)45-40-37-41-46(43-45)48(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,44-46H,5-12,14,16-18,23-43H2,1-4H3/b15-13-,21-19-,22-20-.
What are the key properties of (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
(12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one has a molecular weight of 682.22 g/mol, XLogP of 15.31, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-1-[3-(dimethylamino)cyclohexyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one is sourced from PubChem (CID 58559635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).