3,5-di(propan-2-yl)benzoic acid

C13H18O2 — CID 11958988

IUPAC3,5-di(propan-2-yl)benzoic acid
SMILESCC(C)c1cc(C(=O)O)cc(C(C)C)c1
InChIInChI=1S/C13H18O2/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15/h5-9H,1-4H3,(H,14,15)
InChIKeyATZYXOARJYNLLG-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.63
Rot. Bonds3

About 3,5-di(propan-2-yl)benzoic acid

3,5-di(propan-2-yl)benzoic acid (PubChem CID 11958988) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)benzoic acid.

Molecular Properties

Compound Name3,5-di(propan-2-yl)benzoic acid
PubChem CID11958988
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3,5-di(propan-2-yl)benzoic acid
SMILESCC(C)c1cc(C(=O)O)cc(C(C)C)c1
InChIInChI=1S/C13H18O2/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15/h5-9H,1-4H3,(H,14,15)
InChIKeyATZYXOARJYNLLG-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylbut-3-yn-2-yl)-5-propan-2-ylbenzoic acid
CID 143025228
3,5-di(propan-2-yl)benzenecarboperoxoic acid
CID 175573389
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
N,3,5-tri(propan-2-yl)benzamide
CID 168742850
1-[1-[3,5-di(propan-2-yl)phenyl]ethenyl]-3,5-di(propan-2-yl)benzene
CID 173174943
magnesium;1,3,5-tri(propan-2-yl)benzene;dibromide
CID 175275405
CID 175757661
CID 175757661
3-(1-aminoethyl)-5-hydroxybenzoic acid
CID 130001368
N,N-diethyl-3,5-di(propan-2-yl)benzamide
CID 71210847
4-[2-amino-3-(4-carboxyphenyl)-5-propan-2-ylphenyl]benzoic acid
CID 163197790
4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 67231761

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)benzoic acid?
The IUPAC name of 3,5-di(propan-2-yl)benzoic acid (CID 11958988) is 3,5-di(propan-2-yl)benzoic acid.
What is the SMILES notation for 3,5-di(propan-2-yl)benzoic acid?
The canonical SMILES for 3,5-di(propan-2-yl)benzoic acid is CC(C)c1cc(C(=O)O)cc(C(C)C)c1.
What is the InChIKey of 3,5-di(propan-2-yl)benzoic acid?
The InChIKey is ATZYXOARJYNLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)10-5-11(9(3)4)7-12(6-10)13(14)15/h5-9H,1-4H3,(H,14,15).
What are the key properties of 3,5-di(propan-2-yl)benzoic acid?
3,5-di(propan-2-yl)benzoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)benzoic acid is sourced from PubChem (CID 11958988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).