trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid

C12H20O3 — CID 124669057

IUPACtrans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H20O3/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyZYFDYPBWSMIQAU-NXEZZACHSA-N
MW212.29 g/mol
LogP2.49
Rot. Bonds4

About trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid (PubChem CID 124669057) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
PubChem CID124669057
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nametrans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid
SMILESCC(C)CC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C12H20O3/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyZYFDYPBWSMIQAU-NXEZZACHSA-N
XLogP2.49
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloroacetyl)cyclohexane-1-carboxylic acid
CID 118009031
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
1-cyclohexyl-3-methylbutan-1-one
CID 4144247
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
2-(2-methylpropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3133162
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386
cis-(1R,2S)-2-(propan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 724026
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
calcium;cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;hydride;hydrate
CID 175099769
2-[bis(3-methylbutyl)amino]cyclohexane-1-carboxylic acid
CID 107871527

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid (CID 124669057) is trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid is CC(C)CC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZYFDYPBWSMIQAU-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)7-11(13)9-5-3-4-6-10(9)12(14)15/h8-10H,3-7H2,1-2H3,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid has a molecular weight of 212.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(3-methylbutanoyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124669057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).