2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid

C18H32O4 — CID 175541355

IUPAC2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid
SMILESC=C(CCCCCCCC)C(C)(C(=O)O)C1COC(C)(C)O1
InChIInChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-14(2)18(5,16(19)20)15-13-21-17(3,4)22-15/h15H,2,6-13H2,1,3-5H3,(H,19,20)
InChIKeyXRHSIAIZRICSKI-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.54
Rot. Bonds10

About 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid

2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid (PubChem CID 175541355) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid
PubChem CID175541355
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid
SMILESC=C(CCCCCCCC)C(C)(C(=O)O)C1COC(C)(C)O1
InChIInChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-14(2)18(5,16(19)20)15-13-21-17(3,4)22-15/h15H,2,6-13H2,1,3-5H3,(H,19,20)
InChIKeyXRHSIAIZRICSKI-UHFFFAOYSA-N
XLogP4.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic 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-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid (CID 175541355) is 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid is C=C(CCCCCCCC)C(C)(C(=O)O)C1COC(C)(C)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid?
The InChIKey is XRHSIAIZRICSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-7-8-9-10-11-12-14(2)18(5,16(19)20)15-13-21-17(3,4)22-15/h15H,2,6-13H2,1,3-5H3,(H,19,20).
What are the key properties of 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid?
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyl-3-methylideneundecanoic acid is sourced from PubChem (CID 175541355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).