trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid

C13H24O2 — CID 71036933

IUPACtrans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)CCC[C@@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-13(2,3)8-4-5-10-6-7-11(9-10)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyNPMBUZQHTDJNKJ-GHMZBOCLSA-N
MW212.33 g/mol
LogP3.70
Rot. Bonds4

About trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid

trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid (PubChem CID 71036933) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid
PubChem CID71036933
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nametrans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid
SMILESCC(C)(C)CCC[C@@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H24O2/c1-13(2,3)8-4-5-10-6-7-11(9-10)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyNPMBUZQHTDJNKJ-GHMZBOCLSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-fluoroethyl)cyclopentane-1-carboxylic acid
CID 84716733
2-(3,3-dimethylbutyl)cyclobutane-1-carboxylic acid
CID 81009340
4-(3-aminopropyl)cyclohexane-1-carboxylic acid
CID 126844543
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
3-hexylcyclohexane-1-carboxylic acid
CID 66817282
(1S)-3-(carboxymethyl)cyclopentane-1-carboxylic acid
CID 146210075
3-(4,4-dimethylpentyl)-3-hydroxycyclobutane-1-carboxylic acid
CID 122235724
4,4-dimethylpentylcycloundecane
CID 176613669
4-(5,5-dimethylhexylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000907
4-butylcyclohexane-1,2-dicarboxylic acid
CID 23284163
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
3-(diethylaminomethyl)cyclopentane-1-carboxylic acid
CID 83819168

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid (CID 71036933) is trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid is CC(C)(C)CCC[C@@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid?
The InChIKey is NPMBUZQHTDJNKJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24O2/c1-13(2,3)8-4-5-10-6-7-11(9-10)12(14)15/h10-11H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid has a molecular weight of 212.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-(4,4-dimethylpentyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 71036933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).