trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid

C14H24O4 — CID 175835698

IUPACtrans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCC(C)COC(=O)[C@]1(C)CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H24O4/c1-4-10(2)9-18-13(17)14(3)8-6-5-7-11(14)12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)/t10?,11-,14+/m0/s1
InChIKeyIEHHQHRASMETJT-SAQKRVJRSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds5

About trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid (PubChem CID 175835698) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid
PubChem CID175835698
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nametrans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid
SMILESCCC(C)COC(=O)[C@]1(C)CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H24O4/c1-4-10(2)9-18-13(17)14(3)8-6-5-7-11(14)12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)/t10?,11-,14+/m0/s1
InChIKeyIEHHQHRASMETJT-SAQKRVJRSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid (CID 175835698) is trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid is CCC(C)COC(=O)[C@]1(C)CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is IEHHQHRASMETJT-SAQKRVJRSA-N. The full InChI is InChI=1S/C14H24O4/c1-4-10(2)9-18-13(17)14(3)8-6-5-7-11(14)12(15)16/h10-11H,4-9H2,1-3H3,(H,15,16)/t10?,11-,14+/m0/s1.
What are the key properties of trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.34 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-methyl-2-(2-methylbutoxycarbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175835698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).