4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid

C15H18Cl2O4 — CID 69124377

IUPAC4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCC(OC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H18Cl2O4/c1-5-12(15(2,3)4)21-14(20)9-7-11(17)10(16)6-8(9)13(18)19/h6-7,12H,5H2,1-4H3,(H,18,19)
InChIKeyOQTLXUMRWLDHEQ-UHFFFAOYSA-N
MW333.21 g/mol
LogP4.67
Rot. Bonds4

About 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid

4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid (PubChem CID 69124377) has the molecular formula C15H18Cl2O4 and a molecular weight of 333.21 g/mol. Its IUPAC name is 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid
PubChem CID69124377
Molecular FormulaC15H18Cl2O4
Molecular Weight333.21 g/mol
Exact Mass332.06
IUPAC Name4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid
SMILESCCC(OC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(C)(C)C
InChIInChI=1S/C15H18Cl2O4/c1-5-12(15(2,3)4)21-14(20)9-7-11(17)10(16)6-8(9)13(18)19/h6-7,12H,5H2,1-4H3,(H,18,19)
InChIKeyOQTLXUMRWLDHEQ-UHFFFAOYSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid?
The IUPAC name of 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid (CID 69124377) is 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid is CCC(OC(=O)c1cc(Cl)c(Cl)cc1C(=O)O)C(C)(C)C.
What is the InChIKey of 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid?
The InChIKey is OQTLXUMRWLDHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2O4/c1-5-12(15(2,3)4)21-14(20)9-7-11(17)10(16)6-8(9)13(18)19/h6-7,12H,5H2,1-4H3,(H,18,19).
What are the key properties of 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid?
4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid has a molecular weight of 333.21 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 69124377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).