4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid

C17H22O3 — CID 129110974

IUPAC4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid
SMILESCCOc1c(C(=O)O)cc(C2CC2)c(C2CCC2)c1C
InChIInChI=1S/C17H22O3/c1-3-20-16-10(2)15(12-5-4-6-12)13(11-7-8-11)9-14(16)17(18)19/h9,11-12H,3-8H2,1-2H3,(H,18,19)
InChIKeyXIEZWYUZYWWUBM-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.24
Rot. Bonds5

About 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid

4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid (PubChem CID 129110974) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid
PubChem CID129110974
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid
SMILESCCOc1c(C(=O)O)cc(C2CC2)c(C2CCC2)c1C
InChIInChI=1S/C17H22O3/c1-3-20-16-10(2)15(12-5-4-6-12)13(11-7-8-11)9-14(16)17(18)19/h9,11-12H,3-8H2,1-2H3,(H,18,19)
InChIKeyXIEZWYUZYWWUBM-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid?
The IUPAC name of 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid (CID 129110974) is 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid.
What is the SMILES notation for 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid?
The canonical SMILES for 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid is CCOc1c(C(=O)O)cc(C2CC2)c(C2CCC2)c1C.
What is the InChIKey of 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid?
The InChIKey is XIEZWYUZYWWUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-20-16-10(2)15(12-5-4-6-12)13(11-7-8-11)9-14(16)17(18)19/h9,11-12H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid?
4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-5-cyclopropyl-2-ethoxy-3-methylbenzoic acid is sourced from PubChem (CID 129110974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).