(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate

C16H20O5 — CID 167370671

IUPAC(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)CC)C(=O)OCc1ccc(OC)cc1OC
InChIInChI=1S/C16H20O5/c1-5-13(17)8-11(2)16(18)21-10-12-6-7-14(19-3)9-15(12)20-4/h6-7,9H,2,5,8,10H2,1,3-4H3
InChIKeyQESNHKKGXBXQQW-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.67
Rot. Bonds8

About (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate

(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate (PubChem CID 167370671) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate
PubChem CID167370671
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate
SMILESC=C(CC(=O)CC)C(=O)OCc1ccc(OC)cc1OC
InChIInChI=1S/C16H20O5/c1-5-13(17)8-11(2)16(18)21-10-12-6-7-14(19-3)9-15(12)20-4/h6-7,9H,2,5,8,10H2,1,3-4H3
InChIKeyQESNHKKGXBXQQW-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate 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

2,4-dimethoxy-1-prop-2-enylbenzene;pentan-3-one
CID 175249444
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
(2,4-dimethoxyphenyl)methyl (E)-4-iodo-3-methylbut-3-enoate
CID 24874415
(2,4-dimethoxyphenyl)methylurea
CID 53362457
(2,4-dimethoxyphenyl)methyl 1-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 154965261
(2,4-dimethoxyphenyl)methyl 2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-hydroxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 166726717
(2,4-dimethoxyphenyl)methyl N-(1,3-oxazol-4-yl)carbamate
CID 86687690
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
(2E)-3-amino-N-[(2,4-dimethoxyphenyl)methyl]-2-hydrazinylidenebut-3-enamide
CID 143035483
bis[(2,4-dimethoxyphenyl)methyl] hydrogen phosphite
CID 69443369
(2,4-dimethoxyphenyl)methyl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 22450684
2-(2,4-dimethoxyphenyl)-N,N-diethylacetamide
CID 60651948

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate?
The IUPAC name of (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate (CID 167370671) is (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate.
What is the SMILES notation for (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate?
The canonical SMILES for (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate is C=C(CC(=O)CC)C(=O)OCc1ccc(OC)cc1OC.
What is the InChIKey of (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate?
The InChIKey is QESNHKKGXBXQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-13(17)8-11(2)16(18)21-10-12-6-7-14(19-3)9-15(12)20-4/h6-7,9H,2,5,8,10H2,1,3-4H3.
What are the key properties of (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate?
(2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate has a molecular weight of 292.33 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)methyl 2-methylidene-4-oxohexanoate is sourced from PubChem (CID 167370671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).