ethane;3-hydroxy-2,5-dimethylbenzoic acid

C11H16O3 — CID 142823767

IUPACethane;3-hydroxy-2,5-dimethylbenzoic acid
SMILESCC.Cc1cc(O)c(C)c(C(=O)O)c1
InChIInChI=1S/C9H10O3.C2H6/c1-5-3-7(9(11)12)6(2)8(10)4-5;1-2/h3-4,10H,1-2H3,(H,11,12);1-2H3
InChIKeyBBQQEBPXKWITHO-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.73
Rot. Bonds1

About ethane;3-hydroxy-2,5-dimethylbenzoic acid

ethane;3-hydroxy-2,5-dimethylbenzoic acid (PubChem CID 142823767) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethane;3-hydroxy-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Nameethane;3-hydroxy-2,5-dimethylbenzoic acid
PubChem CID142823767
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethane;3-hydroxy-2,5-dimethylbenzoic acid
SMILESCC.Cc1cc(O)c(C)c(C(=O)O)c1
InChIInChI=1S/C9H10O3.C2H6/c1-5-3-7(9(11)12)6(2)8(10)4-5;1-2/h3-4,10H,1-2H3,(H,11,12);1-2H3
InChIKeyBBQQEBPXKWITHO-UHFFFAOYSA-N
XLogP2.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-2,5-dimethylbenzamide
CID 119002669
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
5-hydroxy-2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 19963527
2,5-dimethyl-3-(trifluoromethyl)benzoic acid;ethane
CID 177201270
ethane;3-fluoro-2,5-dimethylphenol
CID 142108626
5-hydroxy-4-methylpyridine-3-carboxylic acid
CID 105429833
5-hydroxy-3,4-dimethylphthalic acid
CID 87631435
sodium;2,5-dimethyl-3-sulfobenzoic acid;hydride
CID 173226136
2,3-diethyl-5-methylbenzoic acid;ethane
CID 177056808
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107

Frequently Asked Questions

What is the IUPAC name of ethane;3-hydroxy-2,5-dimethylbenzoic acid?
The IUPAC name of ethane;3-hydroxy-2,5-dimethylbenzoic acid (CID 142823767) is ethane;3-hydroxy-2,5-dimethylbenzoic acid.
What is the SMILES notation for ethane;3-hydroxy-2,5-dimethylbenzoic acid?
The canonical SMILES for ethane;3-hydroxy-2,5-dimethylbenzoic acid is CC.Cc1cc(O)c(C)c(C(=O)O)c1.
What is the InChIKey of ethane;3-hydroxy-2,5-dimethylbenzoic acid?
The InChIKey is BBQQEBPXKWITHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C2H6/c1-5-3-7(9(11)12)6(2)8(10)4-5;1-2/h3-4,10H,1-2H3,(H,11,12);1-2H3.
What are the key properties of ethane;3-hydroxy-2,5-dimethylbenzoic acid?
ethane;3-hydroxy-2,5-dimethylbenzoic acid has a molecular weight of 196.25 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-hydroxy-2,5-dimethylbenzoic acid is sourced from PubChem (CID 142823767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).