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

C46H85NO — CID 58559559

IUPAC(12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CC(=O)C1CCC(N(C)C)C1
InChIInChI=1S/C46H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-46(48)44-39-40-45(42-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyKLPRZNZVTLLEJZ-YVFFZHSKSA-N
MW668.19 g/mol
LogP14.92
Rot. Bonds35

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

(12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one (PubChem CID 58559559) has the molecular formula C46H85NO and a molecular weight of 668.19 g/mol. Its IUPAC name is (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one.

Molecular Properties

Compound Name(12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
PubChem CID58559559
Molecular FormulaC46H85NO
Molecular Weight668.19 g/mol
Exact Mass667.66
IUPAC Name(12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)CC(=O)C1CCC(N(C)C)C1
InChIInChI=1S/C46H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-46(48)44-39-40-45(42-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyKLPRZNZVTLLEJZ-YVFFZHSKSA-N
XLogP14.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.19
LogP ≤ 514.92
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-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The IUPAC name of (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one (CID 58559559) is (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one.
What is the SMILES notation for (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The canonical SMILES for (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-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)C1CCC(N(C)C)C1.
What is the InChIKey of (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
The InChIKey is KLPRZNZVTLLEJZ-YVFFZHSKSA-N. The full InChI is InChI=1S/C46H85NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41-46(48)44-39-40-45(42-44)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-.
What are the key properties of (12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one?
(12Z,15Z)-1-[3-(dimethylamino)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one has a molecular weight of 668.19 g/mol, XLogP of 14.92, 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)cyclopentyl]-3-[(Z)-octadec-9-enyl]henicosa-12,15-dien-1-one is sourced from PubChem (CID 58559559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).