4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate

C16H20O5 — CID 91712127

IUPAC4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCOc1ccccc1OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C16H20O5/c1-12(2)10-11-20-15(17)8-9-16(18)21-14-7-5-4-6-13(14)19-3/h4-7,10H,8-9,11H2,1-3H3
InChIKeyIUMQUYIWOVGRAK-UHFFFAOYSA-N
MW292.33 g/mol
LogP2.89
Rot. Bonds7

About 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate

4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate (PubChem CID 91712127) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate
PubChem CID91712127
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate
SMILESCOc1ccccc1OC(=O)CCC(=O)OCC=C(C)C
InChIInChI=1S/C16H20O5/c1-12(2)10-11-20-15(17)8-9-16(18)21-14-7-5-4-6-13(14)19-3/h4-7,10H,8-9,11H2,1-3H3
InChIKeyIUMQUYIWOVGRAK-UHFFFAOYSA-N
XLogP2.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate 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

1-O-(3-methylbut-2-enyl) 4-O-(1-phenylpropyl) butanedioate
CID 91698627
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
1-O-decyl 7-O-(2-methoxyphenyl) heptanedioate
CID 91712325
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[(E)-3-(4-butanoyloxy-3-methoxyphenyl)prop-2-enyl] butanoate
CID 86574372
1-O-(3-methylbut-2-enyl) 5-O-(2,3,5-trichlorophenyl) pentanedioate
CID 91695101
4-O-decan-2-yl 1-O-(2-methoxyphenyl) butanedioate
CID 91712383
(2,3-dimethoxyphenyl) 3-aminopropanoate
CID 94259654
[2-(2-acetyloxyacetyl)oxyphenyl] 2-acetyloxyacetate
CID 91701441

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The IUPAC name of 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate (CID 91712127) is 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate.
What is the SMILES notation for 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The canonical SMILES for 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate is COc1ccccc1OC(=O)CCC(=O)OCC=C(C)C.
What is the InChIKey of 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate?
The InChIKey is IUMQUYIWOVGRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5/c1-12(2)10-11-20-15(17)8-9-16(18)21-14-7-5-4-6-13(14)19-3/h4-7,10H,8-9,11H2,1-3H3.
What are the key properties of 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate?
4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate has a molecular weight of 292.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methoxyphenyl) 1-O-(3-methylbut-2-enyl) butanedioate is sourced from PubChem (CID 91712127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).