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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Related Compounds

4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
CID 69124975
bis(6-methylheptan-3-yl) 4,5-dichlorobenzene-1,2-dicarboxylate
CID 69125562
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
4-ethyl-5-methyl-2-(2-methylpentan-3-yloxycarbonyl)benzoic acid
CID 139911678
4-chloro-5-ethyl-2-(2-methylnonan-5-yloxycarbonyl)benzoic acid
CID 139911680
4,5-dimethyl-2-(2-methylpentan-2-yloxycarbonyl)benzoic acid
CID 69126222
4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69126225
bis(6-methylheptan-3-yl) 4-chloro-5-ethylbenzene-1,2-dicarboxylate
CID 69124828
3-(4-chloro-3-fluorophenoxy)-2,2-dimethylpentanoic acid
CID 175702140
1,1,1-trifluorobutan-2-yl 2-fluoro-4-[[3-fluoro-4-(1,1,1-trifluorobutan-2-yloxycarbonyl)phenyl]disulfanyl]benzoate
CID 11421642
2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
CID 69125012
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130

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).