4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid

C14H20O2 — CID 163975260

IUPAC4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C[C@@H](C)C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)10(3)7-12-5-6-13(14(15)16)8-11(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeySTNLTWHHYGSUHZ-SNVBAGLBSA-N
MW220.31 g/mol
LogP3.53
Rot. Bonds4

About 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid

4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid (PubChem CID 163975260) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
PubChem CID163975260
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C[C@@H](C)C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)10(3)7-12-5-6-13(14(15)16)8-11(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,16)/t10-/m1/s1
InChIKeySTNLTWHHYGSUHZ-SNVBAGLBSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
CID 162253239
CID 162253239
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoic acid
CID 154014889
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid (CID 163975260) is 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C[C@@H](C)C(C)C.
What is the InChIKey of 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid?
The InChIKey is STNLTWHHYGSUHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)10(3)7-12-5-6-13(14(15)16)8-11(12)4/h5-6,8-10H,7H2,1-4H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid?
4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2,3-dimethylbutyl]-3-methylbenzoic acid is sourced from PubChem (CID 163975260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).