2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

C18H20O4 — CID 915277

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H20O4/c1-18(2)10-15(20)17(16(21)11-18)14(19)9-6-12-4-7-13(22-3)8-5-12/h4-9,17H,10-11H2,1-3H3
InChIKeyAQTXGQXUSWFBEN-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.85
Rot. Bonds4

About 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione

2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 915277) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID915277
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(C=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C18H20O4/c1-18(2)10-15(20)17(16(21)11-18)14(19)9-6-12-4-7-13(22-3)8-5-12/h4-9,17H,10-11H2,1-3H3
InChIKeyAQTXGQXUSWFBEN-UHFFFAOYSA-N
XLogP2.85
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione 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

2-[(Z)-3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5389023
2-[3-(4-methoxyanilino)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione
CID 657715
5-hydroxy-3-methoxy-6-[3-(4-methoxyphenyl)prop-2-enoyl]cyclohex-2-en-1-one
CID 123756612
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
CID 69129935
CID 69129935
N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 4923225
(E)-N-cyclohexyl-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 6231547

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione (CID 915277) is 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(C=CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is AQTXGQXUSWFBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-18(2)10-15(20)17(16(21)11-18)14(19)9-6-12-4-7-13(22-3)8-5-12/h4-9,17H,10-11H2,1-3H3.
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 300.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 915277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).