(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one

C15H18O3 — CID 146846078

IUPAC(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
SMILESCC/C=C/C(=O)/C=C/c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C15H18O3/c1-4-5-6-13(16)8-7-12-9-11(2)15(17)14(10-12)18-3/h5-10,17H,4H2,1-3H3/b6-5+,8-7+
InChIKeySHCIXURTURUEOX-BSWSSELBSA-N
MW246.31 g/mol
LogP3.26
Rot. Bonds5

About (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one

(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one (PubChem CID 146846078) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
PubChem CID146846078
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one
SMILESCC/C=C/C(=O)/C=C/c1cc(C)c(O)c(OC)c1
InChIInChI=1S/C15H18O3/c1-4-5-6-13(16)8-7-12-9-11(2)15(17)14(10-12)18-3/h5-10,17H,4H2,1-3H3/b6-5+,8-7+
InChIKeySHCIXURTURUEOX-BSWSSELBSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxy-3-methoxyphenyl)hepta-1,4-dien-3-one
CID 175197578
4-[(E)-3-aminoprop-1-enyl]-2-methoxy-6-methylphenol
CID 117283631
1-(4-hydroxy-3,5-dimethoxyphenyl)penta-1,4-dien-3-one
CID 68601857
2-methoxy-6-methyl-4-[(E)-prop-1-enyl]phenol
CID 45266886
(1E,6E)-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 10200979
2-methoxy-4-[(1E,4E)-5-(3-methoxy-4,5-dimethylphenyl)-3-methylidenepenta-1,4-dienyl]-6-methylphenol
CID 59180476
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
1,5-bis[4-(2-hydroxyethoxy)-3,5-dimethoxyphenyl]penta-1,4-dien-3-one
CID 67519396
2-hydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]propanedioate
CID 20980847
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one (CID 146846078) is (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one is CC/C=C/C(=O)/C=C/c1cc(C)c(O)c(OC)c1.
What is the InChIKey of (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one?
The InChIKey is SHCIXURTURUEOX-BSWSSELBSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-5-6-13(16)8-7-12-9-11(2)15(17)14(10-12)18-3/h5-10,17H,4H2,1-3H3/b6-5+,8-7+.
What are the key properties of (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one?
(1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one has a molecular weight of 246.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1-(4-hydroxy-3-methoxy-5-methylphenyl)hepta-1,4-dien-3-one is sourced from PubChem (CID 146846078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).