2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid

C17H24O4 — CID 64730959

IUPAC2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
SMILESCC1CC(C)CC(OCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H24O4/c1-12-9-13(2)11-14(10-12)20-7-8-21-16-6-4-3-5-15(16)17(18)19/h3-6,12-14H,7-11H2,1-2H3,(H,18,19)
InChIKeyBKSVEGMSVMXUGT-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.60
Rot. Bonds6

About 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid

2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid (PubChem CID 64730959) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
PubChem CID64730959
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid
SMILESCC1CC(C)CC(OCCOc2ccccc2C(=O)O)C1
InChIInChI=1S/C17H24O4/c1-12-9-13(2)11-14(10-12)20-7-8-21-16-6-4-3-5-15(16)17(18)19/h3-6,12-14H,7-11H2,1-2H3,(H,18,19)
InChIKeyBKSVEGMSVMXUGT-UHFFFAOYSA-N
XLogP3.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclobutyloxyethoxy)benzoic acid
CID 62115794
1-[2-[2-(3-methylcyclohexyl)oxyethoxy]phenyl]ethanone
CID 43793785
2-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propoxy]benzoic acid
CID 26582010
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzonitrile
CID 64728582
2-[(3,5-dimethylpiperidin-1-yl)methoxy]benzoic acid
CID 20987682
2-[2-(4-methylcyclohexyl)oxyethoxy]benzohydrazide
CID 63575926
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-(8-methylnonoxy)benzoic acid
CID 22075682
2-(18-methylnonadecoxy)benzoic acid
CID 172718399
2-[3-(3,5-dimethylcyclohexyl)oxypropoxy]aniline
CID 64729571
2-(3-carboxypropoxy)benzoic acid
CID 14661645

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid?
The IUPAC name of 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid (CID 64730959) is 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid?
The canonical SMILES for 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid is CC1CC(C)CC(OCCOc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid?
The InChIKey is BKSVEGMSVMXUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-9-13(2)11-14(10-12)20-7-8-21-16-6-4-3-5-15(16)17(18)19/h3-6,12-14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid?
2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid has a molecular weight of 292.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzoic acid is sourced from PubChem (CID 64730959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).