(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione

C15H18O3 — CID 58248588

IUPAC(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
SMILESCc1ccc(/C=C/C(=O)CCCC(=O)CO)cc1
InChIInChI=1S/C15H18O3/c1-12-5-7-13(8-6-12)9-10-14(17)3-2-4-15(18)11-16/h5-10,16H,2-4,11H2,1H3/b10-9+
InChIKeyCVMHEFDNLBYJTK-MDZDMXLPSA-N
MW246.31 g/mol
LogP2.31
Rot. Bonds7

About (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione

(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione (PubChem CID 58248588) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione.

Molecular Properties

Compound Name(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
PubChem CID58248588
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione
SMILESCc1ccc(/C=C/C(=O)CCCC(=O)CO)cc1
InChIInChI=1S/C15H18O3/c1-12-5-7-13(8-6-12)9-10-14(17)3-2-4-15(18)11-16/h5-10,16H,2-4,11H2,1H3/b10-9+
InChIKeyCVMHEFDNLBYJTK-MDZDMXLPSA-N
XLogP2.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione?
The IUPAC name of (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione (CID 58248588) is (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione.
What is the SMILES notation for (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione?
The canonical SMILES for (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione is Cc1ccc(/C=C/C(=O)CCCC(=O)CO)cc1.
What is the InChIKey of (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione?
The InChIKey is CVMHEFDNLBYJTK-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18O3/c1-12-5-7-13(8-6-12)9-10-14(17)3-2-4-15(18)11-16/h5-10,16H,2-4,11H2,1H3/b10-9+.
What are the key properties of (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione?
(E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione has a molecular weight of 246.31 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-8-(4-methylphenyl)oct-7-ene-2,6-dione is sourced from PubChem (CID 58248588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).