(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one

C11H12O2 — CID 131241877

IUPAC(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)cccc1O
InChIInChI=1S/C11H12O2/c1-8-4-3-5-11(13)10(8)7-6-9(2)12/h3-7,13H,1-2H3/b7-6+
InChIKeyATPNBWQSUQAHBU-VOTSOKGWSA-N
MW176.21 g/mol
LogP2.30
Rot. Bonds2

About (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one

(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one (PubChem CID 131241877) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
PubChem CID131241877
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Name(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C)cccc1O
InChIInChI=1S/C11H12O2/c1-8-4-3-5-11(13)10(8)7-6-9(2)12/h3-7,13H,1-2H3/b7-6+
InChIKeyATPNBWQSUQAHBU-VOTSOKGWSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-hydroxy-6-methylphenyl)prop-2-enoate
CID 169478717
ethane;(E)-4-(2-fluoro-6-hydroxyphenyl)but-3-en-2-one
CID 142406903
(Z)-4-(2,6-dichlorophenyl)but-3-en-2-one
CID 42556106
(E)-4-(2,6-difluorophenyl)but-3-en-2-one
CID 18371119
(E)-4-(2-hydroxynaphthalen-1-yl)but-3-en-2-one
CID 14509487
(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
2-[2-(3,5-dimethylphenyl)ethenyl]-3-methylphenol
CID 141130983
4-(2,6-dichloro-3-hydroxyphenyl)but-3-en-2-one
CID 67020007
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(Z)-4-(3-hydroxyphenyl)but-3-en-2-one
CID 97304849
3-methyl-2-(propan-2-yliminomethyl)phenol
CID 137212346
(E)-3-[2-(1-chloro-2-oxopropyl)-6-methylphenyl]prop-2-enoic acid
CID 134616979

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one (CID 131241877) is (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one is CC(=O)/C=C/c1c(C)cccc1O.
What is the InChIKey of (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one?
The InChIKey is ATPNBWQSUQAHBU-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H12O2/c1-8-4-3-5-11(13)10(8)7-6-9(2)12/h3-7,13H,1-2H3/b7-6+.
What are the key properties of (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one?
(E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one has a molecular weight of 176.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-hydroxy-6-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 131241877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).