(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

C21H32O3 — CID 6442612

IUPAC(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
SMILESCCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
InChIKeyFADFGCOCHHNRHF-VAWYXSNFSA-N
MW332.48 g/mol
LogP5.60
Rot. Bonds13

About (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one

(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one (PubChem CID 6442612) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
PubChem CID6442612
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
SMILESCCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+
InChIKeyFADFGCOCHHNRHF-VAWYXSNFSA-N
XLogP5.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.60
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one?
The IUPAC name of (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one (CID 6442612) is (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one.
What is the SMILES notation for (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one?
The canonical SMILES for (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one is CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1.
What is the InChIKey of (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one?
The InChIKey is FADFGCOCHHNRHF-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-19(22)15-13-18-14-16-20(23)21(17-18)24-2/h11-12,14,16-17,23H,3-10,13,15H2,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one?
(E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one has a molecular weight of 332.48 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one is sourced from PubChem (CID 6442612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).