(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

C17H24O2 — CID 720604

IUPAC(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCc1ccc([C@H]2C[C@H](C(=O)O)C(C)(C)[C@@H]2C)c(C)c1
InChIInChI=1S/C17H24O2/c1-10-6-7-13(11(2)8-10)14-9-15(16(18)19)17(4,5)12(14)3/h6-8,12,14-15H,9H2,1-5H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeyJNEDDFJAXUWAMQ-VHDGCEQUSA-N
MW260.38 g/mol
LogP4.15
Rot. Bonds2

About (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 720604) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID720604
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCc1ccc([C@H]2C[C@H](C(=O)O)C(C)(C)[C@@H]2C)c(C)c1
InChIInChI=1S/C17H24O2/c1-10-6-7-13(11(2)8-10)14-9-15(16(18)19)17(4,5)12(14)3/h6-8,12,14-15H,9H2,1-5H3,(H,18,19)/t12-,14+,15-/m1/s1
InChIKeyJNEDDFJAXUWAMQ-VHDGCEQUSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 94845843
2-(2,4-dimethylphenyl)-4-methylcyclohexane-1-carboxylic acid
CID 81020459
2-(2,4-dimethylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021330
2,4-dimethyl-1-(2-methylcyclopropyl)benzene
CID 154093761
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
trans-(1R,2S)-2-(2,4-dimethylphenyl)cyclopropan-1-amine
CID 93299529
1-(2-bromocyclopropyl)-2,4-dimethylbenzene
CID 130539902
trans-(1S,3S)-3-(2,5-dimethylphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94767686
2-[2-(2,4-dimethylphenyl)cyclopropanecarbonyl]-3,5-dihydroxy-4,6,6-trimethylcyclohexa-2,4-dien-1-one
CID 145330129
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
2-(2,4-dimethylphenyl)cyclopropane-1-carbonitrile
CID 116836914
(2S,3S)-2-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 82392927

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 720604) is (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid is Cc1ccc([C@H]2C[C@H](C(=O)O)C(C)(C)[C@@H]2C)c(C)c1.
What is the InChIKey of (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is JNEDDFJAXUWAMQ-VHDGCEQUSA-N. The full InChI is InChI=1S/C17H24O2/c1-10-6-7-13(11(2)8-10)14-9-15(16(18)19)17(4,5)12(14)3/h6-8,12,14-15H,9H2,1-5H3,(H,18,19)/t12-,14+,15-/m1/s1.
What are the key properties of (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 260.38 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 720604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).