(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one

C19H28O3 — CID 58559668

IUPAC(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
SMILESCC(C)/C=C/CCCCC(=O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C19H28O3/c1-15(2)7-5-3-4-6-8-18(21)11-9-16-10-12-19(22)17(13-16)14-20/h5,7,10,12-13,15,20,22H,3-4,6,8-9,11,14H2,1-2H3/b7-5+
InChIKeyLZZFHXQMBIGFEI-FNORWQNLSA-N
MW304.43 g/mol
LogP4.16
Rot. Bonds10

About (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one

(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one (PubChem CID 58559668) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
PubChem CID58559668
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one
SMILESCC(C)/C=C/CCCCC(=O)CCc1ccc(O)c(CO)c1
InChIInChI=1S/C19H28O3/c1-15(2)7-5-3-4-6-8-18(21)11-9-16-10-12-19(22)17(13-16)14-20/h5,7,10,12-13,15,20,22H,3-4,6,8-9,11,14H2,1-2H3/b7-5+
InChIKeyLZZFHXQMBIGFEI-FNORWQNLSA-N
XLogP4.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-8-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-oxooctanoic acid
CID 71109558
6-[4-hydroxy-3-(hydroxymethyl)phenyl]hexane-2,4-dione
CID 58252619
(E)-N-[(4-hydroxy-3-methylphenyl)methyl]-8-methylnon-6-enamide;N-[(4-hydroxy-3-methylphenyl)methyl]-8-methyl-6-oxononanamide;N-[(4-hydroxy-3-methylphenyl)methyl]-8-methyl-7-oxononanamide
CID 157468091
4-(aminomethyl)-2-methoxyphenol;N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
CID 174887976
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
CID 85190896
1-(4-hydroxy-3-methylphenyl)-10-methylundecane-3,8-dione
CID 159303536
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]methyl [2-methoxy-4-[(E)-10-methyl-3-oxoundec-8-enyl]phenyl] carbonate
CID 159348229
8-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methyl]non-6-enamide
CID 162817846
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
hexakis(2,2-dimethylpropane);(E)-1-(4-hydroxy-3-methoxyphenyl)-10-methylundec-8-en-3-one;1-(4-hydroxy-3-methoxyphenyl)undecan-3-one;bis(2-hydroxy-6-methylbenzoic acid);3-methyl-5-pentadecylphenol;3-methylphenol
CID 161128752

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one?
The IUPAC name of (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one (CID 58559668) is (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one.
What is the SMILES notation for (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one?
The canonical SMILES for (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one is CC(C)/C=C/CCCCC(=O)CCc1ccc(O)c(CO)c1.
What is the InChIKey of (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one?
The InChIKey is LZZFHXQMBIGFEI-FNORWQNLSA-N. The full InChI is InChI=1S/C19H28O3/c1-15(2)7-5-3-4-6-8-18(21)11-9-16-10-12-19(22)17(13-16)14-20/h5,7,10,12-13,15,20,22H,3-4,6,8-9,11,14H2,1-2H3/b7-5+.
What are the key properties of (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one?
(E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one has a molecular weight of 304.43 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-10-methylundec-8-en-3-one is sourced from PubChem (CID 58559668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).