1-phenyldeca-2,7,9-trien-1-one

C16H18O — CID 71347729

IUPAC1-phenyldeca-2,7,9-trien-1-one
SMILESC=CC=CCCCC=CC(=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h2-4,8-14H,1,5-7H2
InChIKeyPXQHTYLPPXXZOG-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.34
Rot. Bonds7

About 1-phenyldeca-2,7,9-trien-1-one

1-phenyldeca-2,7,9-trien-1-one (PubChem CID 71347729) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-phenyldeca-2,7,9-trien-1-one.

Molecular Properties

Compound Name1-phenyldeca-2,7,9-trien-1-one
PubChem CID71347729
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name1-phenyldeca-2,7,9-trien-1-one
SMILESC=CC=CCCCC=CC(=O)c1ccccc1
InChIInChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h2-4,8-14H,1,5-7H2
InChIKeyPXQHTYLPPXXZOG-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.34
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

(2E)-1-phenylhepta-2,6-dien-1-one
CID 12950359
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
8-hydroxy-1-phenyloct-2-en-1-one
CID 86086024
CID 134837634
CID 134837634
(E)-8-oxo-8-phenyloct-6-enenitrile
CID 11321833
(E)-7-hydroxy-1,7-diphenyloct-2-en-1-one
CID 138977313
[(Z)-7-oxo-7-phenylhept-5-enyl] acetate
CID 101049476
(Z)-1-phenylpent-2-en-1-one
CID 91998885
(2E,7E)-deca-2,7,9-trienoyl chloride
CID 11137814
(E)-7-anthracen-9-yl-7-hydroxy-1-phenylhept-2-en-1-one
CID 138977315
(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135078979
imino-[(1E,6E)-nona-1,6,8-trienyl]-oxo-phenyl-lambda6-sulfane
CID 10879874

Frequently Asked Questions

What is the IUPAC name of 1-phenyldeca-2,7,9-trien-1-one?
The IUPAC name of 1-phenyldeca-2,7,9-trien-1-one (CID 71347729) is 1-phenyldeca-2,7,9-trien-1-one.
What is the SMILES notation for 1-phenyldeca-2,7,9-trien-1-one?
The canonical SMILES for 1-phenyldeca-2,7,9-trien-1-one is C=CC=CCCCC=CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyldeca-2,7,9-trien-1-one?
The InChIKey is PXQHTYLPPXXZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O/c1-2-3-4-5-6-7-11-14-16(17)15-12-9-8-10-13-15/h2-4,8-14H,1,5-7H2.
What are the key properties of 1-phenyldeca-2,7,9-trien-1-one?
1-phenyldeca-2,7,9-trien-1-one has a molecular weight of 226.32 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyldeca-2,7,9-trien-1-one is sourced from PubChem (CID 71347729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).