(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one

C13H16O2 — CID 58388338

IUPAC(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
SMILESCc1ccc(/C=C/C(=O)C(C)C)cc1O
InChIInChI=1S/C13H16O2/c1-9(2)12(14)7-6-11-5-4-10(3)13(15)8-11/h4-9,15H,1-3H3/b7-6+
InChIKeyNKNDRESPZZIZSZ-VOTSOKGWSA-N
MW204.27 g/mol
LogP2.94
Rot. Bonds3

About (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one

(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one (PubChem CID 58388338) has the molecular formula C13H16O2 and a molecular weight of 204.27 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
PubChem CID58388338
Molecular FormulaC13H16O2
Molecular Weight204.27 g/mol
Exact Mass204.12
IUPAC Name(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
SMILESCc1ccc(/C=C/C(=O)C(C)C)cc1O
InChIInChI=1S/C13H16O2/c1-9(2)12(14)7-6-11-5-4-10(3)13(15)8-11/h4-9,15H,1-3H3/b7-6+
InChIKeyNKNDRESPZZIZSZ-VOTSOKGWSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.94
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

1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide
CID 142522237
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
chlorobenzene;(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enamide
CID 143982422
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
(E)-5-(dimethylamino)-1-(3,4-dimethylphenyl)-4-methylpent-1-en-3-one;hydrochloride
CID 6514878
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 148586560
(E)-3-(3,4-dihydroxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 14977375

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one?
The IUPAC name of (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one (CID 58388338) is (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one is Cc1ccc(/C=C/C(=O)C(C)C)cc1O.
What is the InChIKey of (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one?
The InChIKey is NKNDRESPZZIZSZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16O2/c1-9(2)12(14)7-6-11-5-4-10(3)13(15)8-11/h4-9,15H,1-3H3/b7-6+.
What are the key properties of (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one?
(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one has a molecular weight of 204.27 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one is sourced from PubChem (CID 58388338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).