2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid

C16H21ClO5 — CID 70556544

IUPAC2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid
SMILESCCC(C)OC(=O)C(CCOCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H21ClO5/c1-3-11(2)22-16(20)14(15(18)19)8-9-21-10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyZYBWEWZBFDTZNI-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.29
Rot. Bonds9

About 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid

2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid (PubChem CID 70556544) has the molecular formula C16H21ClO5 and a molecular weight of 328.79 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid
PubChem CID70556544
Molecular FormulaC16H21ClO5
Molecular Weight328.79 g/mol
Exact Mass328.11
IUPAC Name2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid
SMILESCCC(C)OC(=O)C(CCOCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H21ClO5/c1-3-11(2)22-16(20)14(15(18)19)8-9-21-10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19)
InChIKeyZYBWEWZBFDTZNI-UHFFFAOYSA-N
XLogP3.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid (CID 70556544) is 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid is CCC(C)OC(=O)C(CCOCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid?
The InChIKey is ZYBWEWZBFDTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO5/c1-3-11(2)22-16(20)14(15(18)19)8-9-21-10-12-4-6-13(17)7-5-12/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,19).
What are the key properties of 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid?
2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid has a molecular weight of 328.79 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-4-[(4-chlorophenyl)methoxy]butanoic acid is sourced from PubChem (CID 70556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).