4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid

C17H23ClO4 — CID 69124975

IUPAC4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)c(C(=O)OC(CC)C(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClO4/c1-6-10-8-11(15(19)20)12(9-13(10)18)16(21)22-14(7-2)17(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,19,20)
InChIKeySHPBOIZKKSUBIE-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.58
Rot. Bonds5

About 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid

4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid (PubChem CID 69124975) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
PubChem CID69124975
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Name4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid
SMILESCCc1cc(C(=O)O)c(C(=O)OC(CC)C(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClO4/c1-6-10-8-11(15(19)20)12(9-13(10)18)16(21)22-14(7-2)17(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,19,20)
InChIKeySHPBOIZKKSUBIE-UHFFFAOYSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid?
The IUPAC name of 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid (CID 69124975) is 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid.
What is the SMILES notation for 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid?
The canonical SMILES for 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid is CCc1cc(C(=O)O)c(C(=O)OC(CC)C(C)(C)C)cc1Cl.
What is the InChIKey of 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid?
The InChIKey is SHPBOIZKKSUBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-6-10-8-11(15(19)20)12(9-13(10)18)16(21)22-14(7-2)17(3,4)5/h8-9,14H,6-7H2,1-5H3,(H,19,20).
What are the key properties of 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid?
4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid has a molecular weight of 326.82 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2,2-dimethylpentan-3-yloxycarbonyl)-5-ethylbenzoic acid is sourced from PubChem (CID 69124975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).