4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid

C16H22O3 — CID 81294246

IUPAC4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
SMILESCCC1CCCC(Oc2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C16H22O3/c1-3-12-5-4-6-13(10-12)19-14-7-8-15(16(17)18)11(2)9-14/h7-9,12-13H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyOMQXEYXVIOMQDV-UHFFFAOYSA-N
MW262.35 g/mol
LogP4.04
Rot. Bonds4

About 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid

4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid (PubChem CID 81294246) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
PubChem CID81294246
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid
SMILESCCC1CCCC(Oc2ccc(C(=O)O)c(C)c2)C1
InChIInChI=1S/C16H22O3/c1-3-12-5-4-6-13(10-12)19-14-7-8-15(16(17)18)11(2)9-14/h7-9,12-13H,3-6,10H2,1-2H3,(H,17,18)
InChIKeyOMQXEYXVIOMQDV-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid?
The IUPAC name of 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid (CID 81294246) is 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid?
The canonical SMILES for 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid is CCC1CCCC(Oc2ccc(C(=O)O)c(C)c2)C1.
What is the InChIKey of 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid?
The InChIKey is OMQXEYXVIOMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-12-5-4-6-13(10-12)19-14-7-8-15(16(17)18)11(2)9-14/h7-9,12-13H,3-6,10H2,1-2H3,(H,17,18).
What are the key properties of 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid?
4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid has a molecular weight of 262.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylcyclohexyl)oxy-2-methylbenzoic acid is sourced from PubChem (CID 81294246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).