3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione

C14H16O3 — CID 102508983

IUPAC3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione
SMILESCOc1c(C)cccc1C=C(C(C)=O)C(C)=O
InChIInChI=1S/C14H16O3/c1-9-6-5-7-12(14(9)17-4)8-13(10(2)15)11(3)16/h5-8H,1-4H3
InChIKeySZYVRVNKXRCPQT-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.57
Rot. Bonds4

About 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione

3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione (PubChem CID 102508983) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione
PubChem CID102508983
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione
SMILESCOc1c(C)cccc1C=C(C(C)=O)C(C)=O
InChIInChI=1S/C14H16O3/c1-9-6-5-7-12(14(9)17-4)8-13(10(2)15)11(3)16/h5-8H,1-4H3
InChIKeySZYVRVNKXRCPQT-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-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

carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
methyl (2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxobutanoate
CID 70489657
[2-[(Z)-3-hydroxyprop-1-enyl]-6-methylphenyl] acetate
CID 10774656
ethyl (2Z)-2-[(2,6-dimethylphenyl)methylidene]-3-oxobutanoate
CID 124860982
methyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 54450868
3-acetyl-2-methoxybenzaldehyde
CID 148697874
methyl (Z,4R)-4-(2-methoxy-3-methylphenyl)-2-methylpent-2-enoate
CID 15406519
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263
3-methyl-4-(2,3,4-trimethoxyphenyl)but-3-en-2-one
CID 73015707
3-[(2-nitrophenyl)methylidene]pentane-2,4-dione
CID 5077888
2-methoxy-3-methylbenzenesulfinic acid
CID 147294826

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione?
The IUPAC name of 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione (CID 102508983) is 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione.
What is the SMILES notation for 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione?
The canonical SMILES for 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione is COc1c(C)cccc1C=C(C(C)=O)C(C)=O.
What is the InChIKey of 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione?
The InChIKey is SZYVRVNKXRCPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-6-5-7-12(14(9)17-4)8-13(10(2)15)11(3)16/h5-8H,1-4H3.
What are the key properties of 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione?
3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione has a molecular weight of 232.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-3-methylphenyl)methylidene]pentane-2,4-dione is sourced from PubChem (CID 102508983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).