3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid

C16H21ClO3 — CID 63514188

IUPAC3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
SMILESCC1CC(Oc2ccc(C(=O)O)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C16H21ClO3/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(15(18)19)7-13(14)17/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,19)
InChIKeyJXXQAQLFVWNPDA-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.63
Rot. Bonds3

About 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid

3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid (PubChem CID 63514188) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid.

Molecular Properties

Compound Name3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
PubChem CID63514188
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
SMILESCC1CC(Oc2ccc(C(=O)O)cc2Cl)CC(C)(C)C1
InChIInChI=1S/C16H21ClO3/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(15(18)19)7-13(14)17/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,19)
InChIKeyJXXQAQLFVWNPDA-UHFFFAOYSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N'-hydroxy-4-(3,3,5-trimethylcyclohexyl)oxybenzenecarboximidamide
CID 76997828
4-amino-3-(3,3,5-trimethylcyclohexyl)oxybenzamide
CID 63356624
3-chloro-4-cyclopropyloxybenzoic acid;ethyl 3-chloro-4-cyclopropyloxybenzoate
CID 161018051
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
3-chloro-4-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005380
1-[5-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971519
2-bromo-6-(3,3,5-trimethylcyclohexyl)oxybenzoic acid
CID 114888603
4-(3,3,5-trimethylcyclohexyl)oxypyridine-2-carboxylic acid
CID 43326039
1-[4-bromo-2-(3,3,5-trimethylcyclohexyl)oxyphenyl]ethanone
CID 82971444
3-methyl-4-(3,3,5-trimethylcyclohexyl)oxybenzaldehyde
CID 79118883
5-methyl-2-(3,3,5-trimethylcyclohexyl)oxybenzenecarbothioamide
CID 107929541
5-fluoro-2-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 63668713

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The IUPAC name of 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid (CID 63514188) is 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid.
What is the SMILES notation for 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The canonical SMILES for 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid is CC1CC(Oc2ccc(C(=O)O)cc2Cl)CC(C)(C)C1.
What is the InChIKey of 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
The InChIKey is JXXQAQLFVWNPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-10-6-12(9-16(2,3)8-10)20-14-5-4-11(15(18)19)7-13(14)17/h4-5,7,10,12H,6,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid?
3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid has a molecular weight of 296.79 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3,5-trimethylcyclohexyl)oxybenzoic acid is sourced from PubChem (CID 63514188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).