pentadeca-3,5,7-trien-2-one

C15H24O — CID 91106763

IUPACpentadeca-3,5,7-trien-2-one
SMILESCCCCCCCC=CC=CC=CC(C)=O
InChIInChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h9-14H,3-8H2,1-2H3
InChIKeyWLBQBSQQGYEOAT-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.60
Rot. Bonds9

About pentadeca-3,5,7-trien-2-one

pentadeca-3,5,7-trien-2-one (PubChem CID 91106763) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is pentadeca-3,5,7-trien-2-one.

Molecular Properties

Compound Namepentadeca-3,5,7-trien-2-one
PubChem CID91106763
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Namepentadeca-3,5,7-trien-2-one
SMILESCCCCCCCC=CC=CC=CC(C)=O
InChIInChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h9-14H,3-8H2,1-2H3
InChIKeyWLBQBSQQGYEOAT-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
(3E,5E,7E)-trideca-3,5,7-trien-2-one
CID 118922947
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of pentadeca-3,5,7-trien-2-one?
The IUPAC name of pentadeca-3,5,7-trien-2-one (CID 91106763) is pentadeca-3,5,7-trien-2-one.
What is the SMILES notation for pentadeca-3,5,7-trien-2-one?
The canonical SMILES for pentadeca-3,5,7-trien-2-one is CCCCCCCC=CC=CC=CC(C)=O.
What is the InChIKey of pentadeca-3,5,7-trien-2-one?
The InChIKey is WLBQBSQQGYEOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16/h9-14H,3-8H2,1-2H3.
What are the key properties of pentadeca-3,5,7-trien-2-one?
pentadeca-3,5,7-trien-2-one has a molecular weight of 220.36 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadeca-3,5,7-trien-2-one is sourced from PubChem (CID 91106763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).