6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

C16H24O6 — CID 20761309

IUPAC6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHEABVEMBBIESQZ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.18
Rot. Bonds7

About 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 20761309) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID20761309
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C16H24O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHEABVEMBBIESQZ-UHFFFAOYSA-N
XLogP2.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic 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 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid (CID 20761309) is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is CCC(C)(C)C(=O)OCCOC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HEABVEMBBIESQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18/h5-6,11-12H,4,7-10H2,1-3H3,(H,17,18).
What are the key properties of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 20761309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).