2-butan-2-yl-4-(chloromethyl)benzoic acid

C12H15ClO2 — CID 175154137

IUPAC2-butan-2-yl-4-(chloromethyl)benzoic acid
SMILESCCC(C)c1cc(CCl)ccc1C(=O)O
InChIInChI=1S/C12H15ClO2/c1-3-8(2)11-6-9(7-13)4-5-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyMMDOZAPAVZIIJC-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.64
Rot. Bonds4

About 2-butan-2-yl-4-(chloromethyl)benzoic acid

2-butan-2-yl-4-(chloromethyl)benzoic acid (PubChem CID 175154137) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is 2-butan-2-yl-4-(chloromethyl)benzoic acid.

Molecular Properties

Compound Name2-butan-2-yl-4-(chloromethyl)benzoic acid
PubChem CID175154137
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Name2-butan-2-yl-4-(chloromethyl)benzoic acid
SMILESCCC(C)c1cc(CCl)ccc1C(=O)O
InChIInChI=1S/C12H15ClO2/c1-3-8(2)11-6-9(7-13)4-5-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyMMDOZAPAVZIIJC-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

magnesium;2,4-di(butan-2-yl)benzoic acid;hydride
CID 174681297
5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131357297
2,4-bis[5-(chloromethyl)-2-hydroxyphenyl]pentan-3-one
CID 150368917
5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
4-butan-2-yl-2-hydroxybenzoic acid
CID 54169876
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
CID 131091270
5-(chloromethyl)-2-ethenylbenzoic acid
CID 154366657
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
2-chloro-1-[5-(chloromethyl)-2-methylphenyl]propan-1-one
CID 130822919
4-amino-2-(1-aminopropyl)benzoic acid
CID 130001366
4-butan-2-yl-3-heptylphthalic acid
CID 69471939
2-bromo-1-[5-(chloromethyl)-2-hydroxyphenyl]propan-1-one
CID 130894976

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-(chloromethyl)benzoic acid?
The IUPAC name of 2-butan-2-yl-4-(chloromethyl)benzoic acid (CID 175154137) is 2-butan-2-yl-4-(chloromethyl)benzoic acid.
What is the SMILES notation for 2-butan-2-yl-4-(chloromethyl)benzoic acid?
The canonical SMILES for 2-butan-2-yl-4-(chloromethyl)benzoic acid is CCC(C)c1cc(CCl)ccc1C(=O)O.
What is the InChIKey of 2-butan-2-yl-4-(chloromethyl)benzoic acid?
The InChIKey is MMDOZAPAVZIIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-3-8(2)11-6-9(7-13)4-5-10(11)12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of 2-butan-2-yl-4-(chloromethyl)benzoic acid?
2-butan-2-yl-4-(chloromethyl)benzoic acid has a molecular weight of 226.70 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-(chloromethyl)benzoic acid is sourced from PubChem (CID 175154137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).