(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-hydroxy-3-methylphenyl)methylidene]butanoic acid
CID 67390868
CID 91430855
CID 91430855
(Z)-3-(4-hydroxy-3-methylphenyl)-2-methylprop-2-enenitrile
CID 89222772
(E)-3-(4-hydroxy-3-methylphenyl)prop-2-enehydrazide
CID 154724082
5-[(E)-2-(4-hydroxy-3-methylphenyl)ethenyl]-2-methylbenzene-1,3-diol
CID 101451865
2-methyl-4-(methyliminomethyl)phenol
CID 137125843
(E)-2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 78319178
2-(aminomethyl)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 78137091
S-[3-(4-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804314
2-[(3,4-dihydroxyphenyl)methylidene]-5-methylhex-4-enoic acid
CID 67411893
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-methoxy-4-oxobutanoic acid
CID 57390741
(Z)-3-(bromomethyl)-4-(4-methylphenyl)but-3-en-2-one
CID 10923040

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).