(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one

C14H18O2 — CID 5388509

IUPAC(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
SMILESCOc1cccc(/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)9-8-11-6-5-7-12(10-11)16-4/h5-10H,1-4H3/b9-8+
InChIKeyVYVFVGZXQUUPGE-CMDGGOBGSA-N
MW218.30 g/mol
LogP3.32
Rot. Bonds3

About (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one

(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one (PubChem CID 5388509) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
PubChem CID5388509
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one
SMILESCOc1cccc(/C=C/C(=O)C(C)(C)C)c1
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)9-8-11-6-5-7-12(10-11)16-4/h5-10H,1-4H3/b9-8+
InChIKeyVYVFVGZXQUUPGE-CMDGGOBGSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723936
(Z)-4-(3-methoxyphenyl)-2-oxobut-3-enoic acid
CID 93043949
N-(2-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77056258
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(1E,6E)-5-hydroxy-1,7-bis(3-methoxyphenyl)hepta-1,4,6-trien-3-one
CID 136703950
(Z)-3-(3-methoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 92913082
(E)-1-(2,4-dimethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 7514790
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
(2E,4Z)-5-(3-methoxyphenyl)penta-2,4-dienoic acid
CID 86306504
(Z)-N,N-diethyl-3-(3-methoxyphenyl)prop-2-enamide
CID 97304942
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
N-(diaminomethylidene)-3-(3-methoxyphenyl)prop-2-enamide
CID 69436299

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one (CID 5388509) is (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one is COc1cccc(/C=C/C(=O)C(C)(C)C)c1.
What is the InChIKey of (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one?
The InChIKey is VYVFVGZXQUUPGE-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)13(15)9-8-11-6-5-7-12(10-11)16-4/h5-10H,1-4H3/b9-8+.
What are the key properties of (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one?
(E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-methoxyphenyl)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 5388509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).