2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid

C11H18O4 — CID 123703871

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid
SMILESC=CCC(CCC1(C)OCCO1)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-4-9(10(12)13)5-6-11(2)14-7-8-15-11/h3,9H,1,4-8H2,2H3,(H,12,13)
InChIKeyFVSHEHXWRZXPKT-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.81
Rot. Bonds6

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid (PubChem CID 123703871) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid
PubChem CID123703871
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid
SMILESC=CCC(CCC1(C)OCCO1)C(=O)O
InChIInChI=1S/C11H18O4/c1-3-4-9(10(12)13)5-6-11(2)14-7-8-15-11/h3,9H,1,4-8H2,2H3,(H,12,13)
InChIKeyFVSHEHXWRZXPKT-UHFFFAOYSA-N
XLogP1.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid 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 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid (CID 123703871) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid is C=CCC(CCC1(C)OCCO1)C(=O)O.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid?
The InChIKey is FVSHEHXWRZXPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-3-4-9(10(12)13)5-6-11(2)14-7-8-15-11/h3,9H,1,4-8H2,2H3,(H,12,13).
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]pent-4-enoic acid is sourced from PubChem (CID 123703871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).