5-butyl-2-(3-methylheptoxy)benzoic acid

C19H30O3 — CID 150528734

IUPAC5-butyl-2-(3-methylheptoxy)benzoic acid
SMILESCCCCc1ccc(OCCC(C)CCCC)c(C(=O)O)c1
InChIInChI=1S/C19H30O3/c1-4-6-8-15(3)12-13-22-18-11-10-16(9-7-5-2)14-17(18)19(20)21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,20,21)
InChIKeyIDJQXCGFRXXGMZ-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.32
Rot. Bonds11

About 5-butyl-2-(3-methylheptoxy)benzoic acid

5-butyl-2-(3-methylheptoxy)benzoic acid (PubChem CID 150528734) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 5-butyl-2-(3-methylheptoxy)benzoic acid.

Molecular Properties

Compound Name5-butyl-2-(3-methylheptoxy)benzoic acid
PubChem CID150528734
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name5-butyl-2-(3-methylheptoxy)benzoic acid
SMILESCCCCc1ccc(OCCC(C)CCCC)c(C(=O)O)c1
InChIInChI=1S/C19H30O3/c1-4-6-8-15(3)12-13-22-18-11-10-16(9-7-5-2)14-17(18)19(20)21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,20,21)
InChIKeyIDJQXCGFRXXGMZ-UHFFFAOYSA-N
XLogP5.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(3-methylheptoxy)benzoic acid?
The IUPAC name of 5-butyl-2-(3-methylheptoxy)benzoic acid (CID 150528734) is 5-butyl-2-(3-methylheptoxy)benzoic acid.
What is the SMILES notation for 5-butyl-2-(3-methylheptoxy)benzoic acid?
The canonical SMILES for 5-butyl-2-(3-methylheptoxy)benzoic acid is CCCCc1ccc(OCCC(C)CCCC)c(C(=O)O)c1.
What is the InChIKey of 5-butyl-2-(3-methylheptoxy)benzoic acid?
The InChIKey is IDJQXCGFRXXGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-4-6-8-15(3)12-13-22-18-11-10-16(9-7-5-2)14-17(18)19(20)21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,20,21).
What are the key properties of 5-butyl-2-(3-methylheptoxy)benzoic acid?
5-butyl-2-(3-methylheptoxy)benzoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(3-methylheptoxy)benzoic acid is sourced from PubChem (CID 150528734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).