(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one

C44H83NO — CID 58559628

IUPAC(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C44H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(44(46)41-37-38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyCDXRDOYJCDVBPP-YVFFZHSKSA-N
MW642.15 g/mol
LogP14.53
Rot. Bonds37

About (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one

(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one (PubChem CID 58559628) has the molecular formula C44H83NO and a molecular weight of 642.15 g/mol. Its IUPAC name is (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one.

Molecular Properties

Compound Name(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one
PubChem CID58559628
Molecular FormulaC44H83NO
Molecular Weight642.15 g/mol
Exact Mass641.65
IUPAC Name(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C44H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(44(46)41-37-38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyCDXRDOYJCDVBPP-YVFFZHSKSA-N
XLogP14.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.15
LogP ≤ 514.53
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 (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one?
The IUPAC name of (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one (CID 58559628) is (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one.
What is the SMILES notation for (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one?
The canonical SMILES for (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCCCN(C)C.
What is the InChIKey of (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one?
The InChIKey is CDXRDOYJCDVBPP-YVFFZHSKSA-N. The full InChI is InChI=1S/C44H83NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43(44(46)41-37-38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-.
What are the key properties of (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one?
(15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one has a molecular weight of 642.15 g/mol, XLogP of 14.53, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15Z,18Z)-1-(dimethylamino)-6-[(Z)-octadec-9-enyl]tetracosa-15,18-dien-5-one is sourced from PubChem (CID 58559628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).