pentadeca-1,4,7-trien-1-one

C15H24O — CID 175346373

IUPACpentadeca-1,4,7-trien-1-one
SMILESCCCCCCCC=CCC=CCC=C=O
InChIInChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyDTQWZUOXKXDSAD-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.63
Rot. Bonds10

About pentadeca-1,4,7-trien-1-one

pentadeca-1,4,7-trien-1-one (PubChem CID 175346373) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is pentadeca-1,4,7-trien-1-one.

Molecular Properties

Compound Namepentadeca-1,4,7-trien-1-one
PubChem CID175346373
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Namepentadeca-1,4,7-trien-1-one
SMILESCCCCCCCC=CCC=CCC=C=O
InChIInChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,11-12,14H,2-7,10,13H2,1H3
InChIKeyDTQWZUOXKXDSAD-UHFFFAOYSA-N
XLogP4.63
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

(4E)-undeca-1,4-dien-1-one
CID 140677508
(4E,6E)-hexadeca-1,4,6-trien-1-one
CID 57027611
hexatriaconta-6,9,12,24,27,30-hexaene
CID 54437867
(6Z,9Z)-nonadeca-6,9-diene
CID 14701065
(6Z,9Z)-pentacosa-6,9-diene
CID 56936115
icosa-1,8,14,17-tetraen-1-one
CID 91100789
heptatriaconta-15,18,19-triene
CID 57100861
(4Z,7Z)-hexadeca-4,7-diene
CID 140664011
heptadeca-5,8,11-triene
CID 54101473
(5E,8E)-tetradeca-5,8-diene
CID 13430684
(15Z,18Z)-tetracosa-15,18-dienal
CID 139535965
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859

Frequently Asked Questions

What is the IUPAC name of pentadeca-1,4,7-trien-1-one?
The IUPAC name of pentadeca-1,4,7-trien-1-one (CID 175346373) is pentadeca-1,4,7-trien-1-one.
What is the SMILES notation for pentadeca-1,4,7-trien-1-one?
The canonical SMILES for pentadeca-1,4,7-trien-1-one is CCCCCCCC=CCC=CCC=C=O.
What is the InChIKey of pentadeca-1,4,7-trien-1-one?
The InChIKey is DTQWZUOXKXDSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h8-9,11-12,14H,2-7,10,13H2,1H3.
What are the key properties of pentadeca-1,4,7-trien-1-one?
pentadeca-1,4,7-trien-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadeca-1,4,7-trien-1-one is sourced from PubChem (CID 175346373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).