cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid

C12H20O4 — CID 175835686

IUPACcis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CCCC[C@]1(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-16-10(15)12(3)8-6-5-7-11(12,2)9(13)14/h4-8H2,1-3H3,(H,13,14)/t11-,12+/m1/s1
InChIKeyGAIPXHAUMNVALC-NEPJUHHUSA-N
MW228.29 g/mol
LogP2.22
Rot. Bonds3

About cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 175835686) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
PubChem CID175835686
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CCCC[C@]1(C)C(=O)O
InChIInChI=1S/C12H20O4/c1-4-16-10(15)12(3)8-6-5-7-11(12,2)9(13)14/h4-8H2,1-3H3,(H,13,14)/t11-,12+/m1/s1
InChIKeyGAIPXHAUMNVALC-NEPJUHHUSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-dimethyl-2-pentan-3-yloxycarbonylcyclohexane-1-carboxylic acid
CID 175025546
8a-ethoxycarbonyl-1,2,3,4,5,6,7,8-octahydronaphthalene-4a-carboxylic acid
CID 12859727
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
1-O-ethyl 2-O-propyl 1,2,4,4-tetramethylcyclohexane-1,2-dicarboxylate
CID 146562618
ethyl 1-(1-hydroxycyclopentyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 165443747
ethyl 1-trimethylsilyloxycyclohexane-1-carboxylate
CID 141498306
CID 154629380
CID 154629380
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid (CID 175835686) is cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid is CCOC(=O)[C@]1(C)CCCC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is GAIPXHAUMNVALC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H20O4/c1-4-16-10(15)12(3)8-6-5-7-11(12,2)9(13)14/h4-8H2,1-3H3,(H,13,14)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 175835686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).