1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one

C12H12O2 — CID 101128425

IUPAC1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
SMILESC=C=C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h5-8H,1H2,2-3H3
InChIKeyVFRKUNPZSVULCG-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.61
Rot. Bonds3

About 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one

1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one (PubChem CID 101128425) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
PubChem CID101128425
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one
SMILESC=C=C(C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C12H12O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h5-8H,1H2,2-3H3
InChIKeyVFRKUNPZSVULCG-UHFFFAOYSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
2-(4-methoxyphenyl)-2-oxoacetic acid;tris(propan-2-ol);titanium
CID 10573266
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
S-methyl 2-(4-methoxyphenyl)-2-oxoethanethioate
CID 12957088
2-(methoxymethyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 163301307
ethane;(E,2Z)-2-ethylidene-1-(4-methoxyphenyl)-3-methylpent-3-en-1-one
CID 143176753
2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 5186455
(E)-2,3-difluoro-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 6295005
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
(2Z)-1,2-bis(4-methoxyphenyl)-2-(methylhydrazinylidene)ethanone
CID 24828690
4-[1-(4-methoxyphenyl)-1-oxopropan-2-ylidene]cyclohexa-2,5-dien-1-one
CID 129304620
4-methoxybenzoic acid;silver
CID 140722019

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one (CID 101128425) is 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one is C=C=C(C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one?
The InChIKey is VFRKUNPZSVULCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-4-9(2)12(13)10-5-7-11(14-3)8-6-10/h5-8H,1H2,2-3H3.
What are the key properties of 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one?
1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methylbuta-2,3-dien-1-one is sourced from PubChem (CID 101128425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).