3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

C16H28O4 — CID 139562354

IUPAC3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCC(CC)CCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H28O4/c1-3-6-12(4-2)9-10-20-16(19)14-8-5-7-13(11-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyJIURJTXLBQLWCP-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.64
Rot. Bonds8

About 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid

3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 139562354) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID139562354
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCCC(CC)CCOC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C16H28O4/c1-3-6-12(4-2)9-10-20-16(19)14-8-5-7-13(11-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18)
InChIKeyJIURJTXLBQLWCP-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-ethylhexoxycarbonyl)cyclohexane-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

Related Compounds

3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
3-(2-dodecoxyethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984420
3-dodecoxycarbonylcyclohexane-1-carboxylic acid;ethane-1,2-diol
CID 66984416
1-O-(2-ethylhexyl) 3-O-hexyl cyclohexane-1,3-dicarboxylate
CID 66984438
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983583
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
3-(8-propyltridecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262299
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359
3-O-methyl 1-O-propyl cyclohexane-1,3-dicarboxylate
CID 66983427
3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid (CID 139562354) is 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is CCCC(CC)CCOC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is JIURJTXLBQLWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-3-6-12(4-2)9-10-20-16(19)14-8-5-7-13(11-14)15(17)18/h12-14H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 284.40 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylhexoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 139562354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).