(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal

C15H16O2 — CID 89222278

IUPAC(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal
SMILESC=C/C=C\C(=C/CC=O)C(O)c1ccccc1
InChIInChI=1S/C15H16O2/c1-2-3-8-13(11-7-12-16)15(17)14-9-5-4-6-10-14/h2-6,8-12,15,17H,1,7H2/b8-3-,13-11+
InChIKeyLBVCRBJEIHAFGN-FWOCSRCYSA-N
MW228.29 g/mol
LogP2.98
Rot. Bonds6

About (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal

(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal (PubChem CID 89222278) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal.

Molecular Properties

Compound Name(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal
PubChem CID89222278
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Name(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal
SMILESC=C/C=C\C(=C/CC=O)C(O)c1ccccc1
InChIInChI=1S/C15H16O2/c1-2-3-8-13(11-7-12-16)15(17)14-9-5-4-6-10-14/h2-6,8-12,15,17H,1,7H2/b8-3-,13-11+
InChIKeyLBVCRBJEIHAFGN-FWOCSRCYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,3Z)-2-ethylidene-1-phenylhexa-3,5-dien-1-ol
CID 134199726
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
[(2Z,4Z)-3-propan-2-ylhepta-2,4,6-trienoxy]benzene
CID 142029471
(3S)-3-hydroxy-3-phenylpropanal
CID 13061659
(2R)-2-hydroxy-2-phenylacetyl bromide
CID 93494434
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
2-hydroxy-1,2-diphenylethanone;prop-2-enoic acid
CID 57368066
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
(3E,4Z)-3-ethylidene-2-hydroxyhepta-4,6-dienoic acid
CID 142066465
3-benzylidenehepta-1,4,6-trienylbenzene;hydrate
CID 87994384

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal?
The IUPAC name of (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal (CID 89222278) is (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal.
What is the SMILES notation for (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal?
The canonical SMILES for (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal is C=C/C=C\C(=C/CC=O)C(O)c1ccccc1.
What is the InChIKey of (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal?
The InChIKey is LBVCRBJEIHAFGN-FWOCSRCYSA-N. The full InChI is InChI=1S/C15H16O2/c1-2-3-8-13(11-7-12-16)15(17)14-9-5-4-6-10-14/h2-6,8-12,15,17H,1,7H2/b8-3-,13-11+.
What are the key properties of (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal?
(3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal has a molecular weight of 228.29 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-[hydroxy(phenyl)methyl]octa-3,5,7-trienal is sourced from PubChem (CID 89222278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).