(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one

C15H20O3 — CID 15094917

IUPAC(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1cccc(OC)c1O
InChIInChI=1S/C15H20O3/c1-3-4-5-8-13(16)11-10-12-7-6-9-14(18-2)15(12)17/h6-7,9-11,17H,3-5,8H2,1-2H3/b11-10+
InChIKeyMJRDMZHKGORFAO-ZHACJKMWSA-N
MW248.32 g/mol
LogP3.56
Rot. Bonds7

About (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one

(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one (PubChem CID 15094917) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
PubChem CID15094917
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/c1cccc(OC)c1O
InChIInChI=1S/C15H20O3/c1-3-4-5-8-13(16)11-10-12-7-6-9-14(18-2)15(12)17/h6-7,9-11,17H,3-5,8H2,1-2H3/b11-10+
InChIKeyMJRDMZHKGORFAO-ZHACJKMWSA-N
XLogP3.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2-methoxyphenyl)oct-1-en-3-one
CID 135037607
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]hexanamide
CID 135458849
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]nonanamide
CID 135533696
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]decanamide
CID 4127873
[2-[(Z)-3-oxonon-1-enyl]phenyl] (Z)-but-2-enoate
CID 92529134
(Z)-1-(3-hydroxyphenyl)non-1-en-3-one
CID 92528645
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-1-(2-aminophenyl)-3-(2-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 51058949

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one?
The IUPAC name of (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one (CID 15094917) is (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one.
What is the SMILES notation for (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one?
The canonical SMILES for (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one is CCCCCC(=O)/C=C/c1cccc(OC)c1O.
What is the InChIKey of (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one?
The InChIKey is MJRDMZHKGORFAO-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-8-13(16)11-10-12-7-6-9-14(18-2)15(12)17/h6-7,9-11,17H,3-5,8H2,1-2H3/b11-10+.
What are the key properties of (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one?
(E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one has a molecular weight of 248.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-3-methoxyphenyl)oct-1-en-3-one is sourced from PubChem (CID 15094917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).