4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid

C12H22O2 — CID 76972708

IUPAC4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid
SMILESC[C@H]1CC[C@@H](CCCC(=O)O)C1(C)C
InChIInChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyLYFXCRCUENNESS-VHSXEESVSA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds4

About 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid

4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid (PubChem CID 76972708) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid
PubChem CID76972708
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid
SMILESC[C@H]1CC[C@@H](CCCC(=O)O)C1(C)C
InChIInChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10+/m0/s1
InChIKeyLYFXCRCUENNESS-VHSXEESVSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid?
The IUPAC name of 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid (CID 76972708) is 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid.
What is the SMILES notation for 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid?
The canonical SMILES for 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid is C[C@H]1CC[C@@H](CCCC(=O)O)C1(C)C.
What is the InChIKey of 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid?
The InChIKey is LYFXCRCUENNESS-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10+/m0/s1.
What are the key properties of 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid?
4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-2,2,3-trimethylcyclopentyl]butanoic acid is sourced from PubChem (CID 76972708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).