(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione

C14H16O3 — CID 155415605

IUPAC(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione
SMILESCC(=O)C/C(=C\c1ccc(O)c(C)c1)C(C)=O
InChIInChI=1S/C14H16O3/c1-9-6-12(4-5-14(9)17)8-13(11(3)16)7-10(2)15/h4-6,8,17H,7H2,1-3H3/b13-8+
InChIKeyLDGBOKUOXRBZHY-MDWZMJQESA-N
MW232.28 g/mol
LogP2.65
Rot. Bonds4

About (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione

(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione (PubChem CID 155415605) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione
PubChem CID155415605
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione
SMILESCC(=O)C/C(=C\c1ccc(O)c(C)c1)C(C)=O
InChIInChI=1S/C14H16O3/c1-9-6-12(4-5-14(9)17)8-13(11(3)16)7-10(2)15/h4-6,8,17H,7H2,1-3H3/b13-8+
InChIKeyLDGBOKUOXRBZHY-MDWZMJQESA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.65
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

2,4-Dimethylphenol
CID 7771
O-Coumaric Acid
CID 637540
Bisdemethoxycurcumin
CID 5315472
4-(4'-Hydroxyphenyl)-2-butanone
CID 21648
2'-Hydroxyacetophenone
CID 8375
2,4,6-Trimethylphenol
CID 10698
2-tert-Butyl-4-methylphenol
CID 17004
4'-Hydroxypropiophenone
CID 6271
2-tert-Butyl-4-ethylphenol
CID 7309
2-Hydroxy-5-methylacetophenone
CID 15068
4'-Hydroxy-3'-methylacetophenone
CID 70135
5-Methylsalicylic acid
CID 6973

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione?
The IUPAC name of (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione (CID 155415605) is (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione.
What is the SMILES notation for (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione?
The canonical SMILES for (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione is CC(=O)C/C(=C\c1ccc(O)c(C)c1)C(C)=O.
What is the InChIKey of (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione?
The InChIKey is LDGBOKUOXRBZHY-MDWZMJQESA-N. The full InChI is InChI=1S/C14H16O3/c1-9-6-12(4-5-14(9)17)8-13(11(3)16)7-10(2)15/h4-6,8,17H,7H2,1-3H3/b13-8+.
What are the key properties of (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione?
(3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione has a molecular weight of 232.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-hydroxy-3-methylphenyl)methylidene]hexane-2,5-dione is sourced from PubChem (CID 155415605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).