(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one

C14H16O2 — CID 123406687

IUPAC(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one
SMILESC=C(/C=C\C(=O)CCc1ccccc1)CO
InChIInChI=1S/C14H16O2/c1-12(11-15)7-9-14(16)10-8-13-5-3-2-4-6-13/h2-7,9,15H,1,8,10-11H2/b9-7-
InChIKeyGBKXYFIPOWMOCJ-CLFYSBASSA-N
MW216.28 g/mol
LogP2.29
Rot. Bonds6

About (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one

(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one (PubChem CID 123406687) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one
PubChem CID123406687
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one
SMILESC=C(/C=C\C(=O)CCc1ccccc1)CO
InChIInChI=1S/C14H16O2/c1-12(11-15)7-9-14(16)10-8-13-5-3-2-4-6-13/h2-7,9,15H,1,8,10-11H2/b9-7-
InChIKeyGBKXYFIPOWMOCJ-CLFYSBASSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
(E)-1-phenyloct-4-en-3-one
CID 12588926
[(E)-3-methylidenehex-4-enyl]benzene
CID 15074252
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
1-cyclopentyl-5-phenylpent-1-en-3-one;hydron
CID 174426915
5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
CID 75115780
(4Z,6E)-5-hydroxy-1,7-diphenylhepta-4,6-dien-3-one
CID 126592759
(E)-1-(2,5-dihydroxyphenyl)-5-phenylpent-1-en-3-one
CID 155565163
lanthanum;3-phenylpropanoic acid
CID 174887955
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
4-phenylbutan-2-one;prop-1-ene
CID 166128425
4-methylidene-6-phenylhexan-3-one
CID 13485260

Frequently Asked Questions

What is the IUPAC name of (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one?
The IUPAC name of (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one (CID 123406687) is (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one is C=C(/C=C\C(=O)CCc1ccccc1)CO.
What is the InChIKey of (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one?
The InChIKey is GBKXYFIPOWMOCJ-CLFYSBASSA-N. The full InChI is InChI=1S/C14H16O2/c1-12(11-15)7-9-14(16)10-8-13-5-3-2-4-6-13/h2-7,9,15H,1,8,10-11H2/b9-7-.
What are the key properties of (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one?
(4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-6-(hydroxymethyl)-1-phenylhepta-4,6-dien-3-one is sourced from PubChem (CID 123406687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).