1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one

C45H83NO — CID 76830331

IUPAC1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one
SMILESCCCCCC=CCC=CCCCCCCCCC(C)(CCCCCCCCC=CCC=CCCCCC)CC(=O)CCCN(C)C
InChIInChI=1S/C45H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(3,43-44(47)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-43H2,1-5H3
InChIKeyKVHWQBFEDGURPY-UHFFFAOYSA-N
MW654.16 g/mol
LogP14.70
Rot. Bonds36

About 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one

1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one (PubChem CID 76830331) has the molecular formula C45H83NO and a molecular weight of 654.16 g/mol. Its IUPAC name is 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one.

Molecular Properties

Compound Name1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one
PubChem CID76830331
Molecular FormulaC45H83NO
Molecular Weight654.16 g/mol
Exact Mass653.65
IUPAC Name1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one
SMILESCCCCCC=CCC=CCCCCCCCCC(C)(CCCCCCCCC=CCC=CCCCCC)CC(=O)CCCN(C)C
InChIInChI=1S/C45H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(3,43-44(47)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-43H2,1-5H3
InChIKeyKVHWQBFEDGURPY-UHFFFAOYSA-N
XLogP14.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.16
LogP ≤ 514.70
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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Related Compounds

[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate
CID 58069768
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917988
[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 88549177
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
(12Z,15Z)-henicosa-12,15-dien-4-one
CID 10946721
[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
CID 142497088
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-aminoacetic acid;(Z)-N,N-dimethyloctadec-9-en-1-amine
CID 88520561
[(6E,8Z,27Z,30Z)-18-methylhexatriaconta-6,8,27,30-tetraen-18-yl] 2-(dimethylamino)acetate
CID 146639437

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one?
The IUPAC name of 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one (CID 76830331) is 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one.
What is the SMILES notation for 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one?
The canonical SMILES for 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one is CCCCCC=CCC=CCCCCCCCCC(C)(CCCCCCCCC=CCC=CCCCCC)CC(=O)CCCN(C)C.
What is the InChIKey of 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one?
The InChIKey is KVHWQBFEDGURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83NO/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40-45(3,43-44(47)39-38-42-46(4)5)41-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-43H2,1-5H3.
What are the key properties of 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one?
1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one has a molecular weight of 654.16 g/mol, XLogP of 14.70, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-6-methyl-6-octadeca-9,12-dienyltetracosa-15,18-dien-4-one is sourced from PubChem (CID 76830331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).