5-methyl-3-propan-2-ylphthalic acid

C12H14O4 — CID 121008576

IUPAC5-methyl-3-propan-2-ylphthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)c(C(C)C)c1
InChIInChI=1S/C12H14O4/c1-6(2)8-4-7(3)5-9(11(13)14)10(8)12(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyFSDKBFHXXIENAH-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.51
Rot. Bonds3

About 5-methyl-3-propan-2-ylphthalic acid

5-methyl-3-propan-2-ylphthalic acid (PubChem CID 121008576) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-methyl-3-propan-2-ylphthalic acid.

Molecular Properties

Compound Name5-methyl-3-propan-2-ylphthalic acid
PubChem CID121008576
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-methyl-3-propan-2-ylphthalic acid
SMILESCc1cc(C(=O)O)c(C(=O)O)c(C(C)C)c1
InChIInChI=1S/C12H14O4/c1-6(2)8-4-7(3)5-9(11(13)14)10(8)12(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
InChIKeyFSDKBFHXXIENAH-UHFFFAOYSA-N
XLogP2.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dimethyl-3,5-di(propan-2-yl)benzoic acid
CID 29039
3-(1-aminoethyl)-2-hydroxy-5-methylbenzoic acid
CID 130826868
4-methyl-2,6-di(propan-2-yl)benzene-1,3-dicarboxylic acid
CID 152587410
2-(difluoromethyl)-4,6-dimethylbenzoic acid
CID 131256404
3-methoxy-5-methylphthalic acid
CID 12908895
6-methyl-2-oxo-4-propan-2-yl-1H-pyridine-3-carboxylic acid
CID 15641805
2-[4-methyl-2,6-di(propan-2-yl)phenyl]acetic acid
CID 137459361
2-fluoro-N,5-dimethyl-3-propan-2-ylbenzamide
CID 167606728
2-chloro-N,5-dimethyl-3-propan-2-ylbenzamide
CID 167606729
3-amino-5-propan-2-ylphthalic acid
CID 100942385
3-[(1R)-1-amino-2,2-dimethylpropyl]-2-hydroxy-5-methylbenzoic acid
CID 171258564
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-ylphthalic acid?
The IUPAC name of 5-methyl-3-propan-2-ylphthalic acid (CID 121008576) is 5-methyl-3-propan-2-ylphthalic acid.
What is the SMILES notation for 5-methyl-3-propan-2-ylphthalic acid?
The canonical SMILES for 5-methyl-3-propan-2-ylphthalic acid is Cc1cc(C(=O)O)c(C(=O)O)c(C(C)C)c1.
What is the InChIKey of 5-methyl-3-propan-2-ylphthalic acid?
The InChIKey is FSDKBFHXXIENAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-6(2)8-4-7(3)5-9(11(13)14)10(8)12(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-methyl-3-propan-2-ylphthalic acid?
5-methyl-3-propan-2-ylphthalic acid has a molecular weight of 222.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-ylphthalic acid is sourced from PubChem (CID 121008576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).