1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one

C14H18O2 — CID 72743571

IUPAC1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
SMILESCOC(=CC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyQMBGWVXAPDRIMV-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.29
Rot. Bonds3

About 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one

1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one (PubChem CID 72743571) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one.

Molecular Properties

Compound Name1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
PubChem CID72743571
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one
SMILESCOC(=CC(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C14H18O2/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyQMBGWVXAPDRIMV-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-methoxy-4,4-dimethyl-1-phenylpent-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)-4,4-dimethyl-1-phenyl-1-trimethylsilylpent-1-en-3-one
CID 102522255
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
[(E)-1-(4-fluorophenyl)-4,4-dimethyl-3-oxopent-1-enyl] 4-fluorobenzoate
CID 100981481
N-[(Z)-1-ethoxy-4,4-dimethyl-3-oxopent-1-enyl]benzamide
CID 11492804
2-[2-[(Z)-3-methoxy-3-phenylprop-2-enoyl]phenyl]acetic acid
CID 6442912
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
1-methoxybut-1-enylbenzene
CID 69305429
ethane;methoxymethane;methyl benzoate
CID 90999424
bis((Z)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);bis(4-methylphenol);titanium
CID 140597254
(4Z)-5-methoxy-5-phenyl-3-(trifluoromethyl)penta-2,4-dienenitrile
CID 134849106

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one?
The IUPAC name of 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one (CID 72743571) is 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one.
What is the SMILES notation for 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one?
The canonical SMILES for 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one is COC(=CC(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one?
The InChIKey is QMBGWVXAPDRIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2,3)13(15)10-12(16-4)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one?
1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one has a molecular weight of 218.30 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,4-dimethyl-1-phenylpent-1-en-3-one is sourced from PubChem (CID 72743571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).