4-cyclobutyl-2-ethyl-3-methylbenzoic acid

C14H18O2 — CID 142717981

IUPAC4-cyclobutyl-2-ethyl-3-methylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C2CCC2)c1C
InChIInChI=1S/C14H18O2/c1-3-11-9(2)12(10-5-4-6-10)7-8-13(11)14(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)
InChIKeyBTBHBDNETJAOKO-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.52
Rot. Bonds3

About 4-cyclobutyl-2-ethyl-3-methylbenzoic acid

4-cyclobutyl-2-ethyl-3-methylbenzoic acid (PubChem CID 142717981) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-cyclobutyl-2-ethyl-3-methylbenzoic acid.

Molecular Properties

Compound Name4-cyclobutyl-2-ethyl-3-methylbenzoic acid
PubChem CID142717981
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name4-cyclobutyl-2-ethyl-3-methylbenzoic acid
SMILESCCc1c(C(=O)O)ccc(C2CCC2)c1C
InChIInChI=1S/C14H18O2/c1-3-11-9(2)12(10-5-4-6-10)7-8-13(11)14(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)
InChIKeyBTBHBDNETJAOKO-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-ethyl-3-methylbenzoic acid?
The IUPAC name of 4-cyclobutyl-2-ethyl-3-methylbenzoic acid (CID 142717981) is 4-cyclobutyl-2-ethyl-3-methylbenzoic acid.
What is the SMILES notation for 4-cyclobutyl-2-ethyl-3-methylbenzoic acid?
The canonical SMILES for 4-cyclobutyl-2-ethyl-3-methylbenzoic acid is CCc1c(C(=O)O)ccc(C2CCC2)c1C.
What is the InChIKey of 4-cyclobutyl-2-ethyl-3-methylbenzoic acid?
The InChIKey is BTBHBDNETJAOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-11-9(2)12(10-5-4-6-10)7-8-13(11)14(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4-cyclobutyl-2-ethyl-3-methylbenzoic acid?
4-cyclobutyl-2-ethyl-3-methylbenzoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-ethyl-3-methylbenzoic acid is sourced from PubChem (CID 142717981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).