3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid

C12H20O4 — CID 66983583

IUPAC3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-8(2)7-16-12(15)10-5-3-4-9(6-10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyADNZLVKGADCPFH-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds4

About 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid

3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 66983583) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID66983583
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCC(C)COC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C12H20O4/c1-8(2)7-16-12(15)10-5-3-4-9(6-10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyADNZLVKGADCPFH-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-O-(3-methylbutyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984045
1-O-tert-butyl 3-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984015
1-O-(2-methylpropyl) 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66983681
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
2-methylpropyl cyclopropanecarboxylate
CID 549520
3-(2-hydroxypentadecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 67386856
3-(2-propylheptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983836
cis-2-methylpropyl (1R,3S)-3-aminocyclopentane-1-carboxylate
CID 106323797
3-prop-2-enoxycarbonylcyclohexane-1-carboxylic acid
CID 66952306
3-octoxycarbonylcyclohexane-1-carboxylic acid
CID 66983644
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid (CID 66983583) is 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid is CC(C)COC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is ADNZLVKGADCPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-8(2)7-16-12(15)10-5-3-4-9(6-10)11(13)14/h8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid?
3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66983583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).