4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid

C17H24O4 — CID 67076318

IUPAC4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCC1CCCC(C)C1
InChIInChI=1S/C17H24O4/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(18)19)6-7-15(16)20-2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyMRFJSHQVPSFDQH-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.99
Rot. Bonds6

About 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid

4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid (PubChem CID 67076318) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid
PubChem CID67076318
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCC1CCCC(C)C1
InChIInChI=1S/C17H24O4/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(18)19)6-7-15(16)20-2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,18,19)
InChIKeyMRFJSHQVPSFDQH-UHFFFAOYSA-N
XLogP3.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 67076784
3-bromo-4-(2-cyclobutylethoxy)benzoic acid
CID 106206434
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
4-methoxy-3-(piperidin-3-ylmethoxy)benzoic acid
CID 117053837
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-methoxy-3-(2-phenylsulfanylethoxy)benzoic acid
CID 79227563
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-amino-4-methoxy-N-[(1R,3S)-3-methylcyclohexyl]benzamide
CID 28690073
3-(cyclobutylmethoxy)-4-methylbenzoic acid
CID 65458690
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid?
The IUPAC name of 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid (CID 67076318) is 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid?
The canonical SMILES for 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid is COc1ccc(C(=O)O)cc1OCCC1CCCC(C)C1.
What is the InChIKey of 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid?
The InChIKey is MRFJSHQVPSFDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-4-3-5-13(10-12)8-9-21-16-11-14(17(18)19)6-7-15(16)20-2/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,18,19).
What are the key properties of 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid?
4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(3-methylcyclohexyl)ethoxy]benzoic acid is sourced from PubChem (CID 67076318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).