4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate

C10H16O4 — CID 134988330

IUPAC4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-6-8(10(12)13-3)7-9(11)14-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyNAVWXZJTEYHCPW-UHFFFAOYSA-N
MW200.23 g/mol
LogP1.30
Rot. Bonds6

About 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate

4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate (PubChem CID 134988330) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
PubChem CID134988330
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate
SMILESC=CCC(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C10H16O4/c1-4-6-8(10(12)13-3)7-9(11)14-5-2/h4,8H,1,5-7H2,2-3H3
InChIKeyNAVWXZJTEYHCPW-UHFFFAOYSA-N
XLogP1.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate?
The IUPAC name of 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate (CID 134988330) is 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate is C=CCC(CC(=O)OCC)C(=O)OC.
What is the InChIKey of 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate?
The InChIKey is NAVWXZJTEYHCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-8(10(12)13-3)7-9(11)14-5-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate?
4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate has a molecular weight of 200.23 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 1-O-methyl 2-prop-2-enylbutanedioate is sourced from PubChem (CID 134988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).