(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one

C47H85NO — CID 58559567

IUPAC(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C47H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(43-47(49)45-41-37-38-42-46(45)48(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-46H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZKOQXIIYTOVXSV-KWXKLSQISA-N
MW680.20 g/mol
LogP15.09
Rot. Bonds34

About (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one

(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one (PubChem CID 58559567) has the molecular formula C47H85NO and a molecular weight of 680.20 g/mol. Its IUPAC name is (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one.

Molecular Properties

Compound Name(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one
PubChem CID58559567
Molecular FormulaC47H85NO
Molecular Weight680.20 g/mol
Exact Mass679.66
IUPAC Name(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C47H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(43-47(49)45-41-37-38-42-46(45)48(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-46H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyZKOQXIIYTOVXSV-KWXKLSQISA-N
XLogP15.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.20
LogP ≤ 515.09
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'}

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Frequently Asked Questions

What is the IUPAC name of (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one?
The IUPAC name of (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one (CID 58559567) is (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one.
What is the SMILES notation for (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one?
The canonical SMILES for (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCCCC1N(C)C.
What is the InChIKey of (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one?
The InChIKey is ZKOQXIIYTOVXSV-KWXKLSQISA-N. The full InChI is InChI=1S/C47H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(43-47(49)45-41-37-38-42-46(45)48(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-46H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one?
(12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one has a molecular weight of 680.20 g/mol, XLogP of 15.09, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15-dien-1-one is sourced from PubChem (CID 58559567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).