(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

C17H24O3 — CID 94845843

IUPAC(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(C)cc1[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@@H]1C
InChIInChI=1S/C17H24O3/c1-10-6-7-15(20-5)13(8-10)12-9-14(16(18)19)17(3,4)11(12)2/h6-8,11-12,14H,9H2,1-5H3,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyLWFAZDJFNGDVSA-BZPMIXESSA-N
MW276.38 g/mol
LogP3.85
Rot. Bonds3

About (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 94845843) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID94845843
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOc1ccc(C)cc1[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@@H]1C
InChIInChI=1S/C17H24O3/c1-10-6-7-15(20-5)13(8-10)12-9-14(16(18)19)17(3,4)11(12)2/h6-8,11-12,14H,9H2,1-5H3,(H,18,19)/t11-,12-,14+/m1/s1
InChIKeyLWFAZDJFNGDVSA-BZPMIXESSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R,4S)-4-(2,4-dimethylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 720604
2-(2-methoxy-5-methylphenyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 81021418
2-(2-methoxy-5-methylphenyl)cycloheptane-1-carboxylic acid
CID 81008451
4-(2-methoxy-5-methylphenyl)cyclohexane-1-carboxylic acid
CID 83652520
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
2-(2-methoxy-5-methylbenzoyl)-4-methylcyclopentane-1-carboxylic acid
CID 114391912
3-(2-methoxy-5-methylphenyl)-2,2-dimethyloxirane
CID 116864002
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
cis-(1S,2R)-N-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 868729
trans-(1S,2S)-2-(2,5-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 94240840
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 94845843) is (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid is COc1ccc(C)cc1[C@@H]1C[C@@H](C(=O)O)C(C)(C)[C@@H]1C.
What is the InChIKey of (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is LWFAZDJFNGDVSA-BZPMIXESSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-6-7-15(20-5)13(8-10)12-9-14(16(18)19)17(3,4)11(12)2/h6-8,11-12,14H,9H2,1-5H3,(H,18,19)/t11-,12-,14+/m1/s1.
What are the key properties of (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid?
(1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 276.38 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R)-4-(2-methoxy-5-methylphenyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 94845843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).