(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one

C47H83NO — CID 58559605

IUPAC(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C47H83NO/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/h7,9,13-16,19-22,44-46H,5-6,8,10-12,17-18,23-43H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-
InChIKeyQAJWVFCFSBVQJM-PLCAWLAJSA-N
MW678.19 g/mol
LogP14.87
Rot. Bonds33

About (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one

(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one (PubChem CID 58559605) has the molecular formula C47H83NO and a molecular weight of 678.19 g/mol. Its IUPAC name is (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one.

Molecular Properties

Compound Name(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
PubChem CID58559605
Molecular FormulaC47H83NO
Molecular Weight678.19 g/mol
Exact Mass677.65
IUPAC Name(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)C1CCCCC1N(C)C
InChIInChI=1S/C47H83NO/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/h7,9,13-16,19-22,44-46H,5-6,8,10-12,17-18,23-43H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-
InChIKeyQAJWVFCFSBVQJM-PLCAWLAJSA-N
XLogP14.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.19
LogP ≤ 514.87
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,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?
The IUPAC name of (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one (CID 58559605) is (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one.
What is the SMILES notation for (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?
The canonical SMILES for (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one is CC/C=C\C/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,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?
The InChIKey is QAJWVFCFSBVQJM-PLCAWLAJSA-N. The full InChI is InChI=1S/C47H83NO/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/h7,9,13-16,19-22,44-46H,5-6,8,10-12,17-18,23-43H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-.
What are the key properties of (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one?
(12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one has a molecular weight of 678.19 g/mol, XLogP of 14.87, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z,15Z,18Z)-1-[2-(dimethylamino)cyclohexyl]-3-[(9Z,12Z)-octadeca-9,12-dienyl]henicosa-12,15,18-trien-1-one is sourced from PubChem (CID 58559605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).