2-(4-chlorobutoxycarbonyloxy)benzoic acid

C12H13ClO5 — CID 53358580

IUPAC2-(4-chlorobutoxycarbonyloxy)benzoic acid
SMILESO=C(OCCCCCl)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H13ClO5/c13-7-3-4-8-17-12(16)18-10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChIKeyLAJLDXQLMCLECY-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.92
Rot. Bonds6

About 2-(4-chlorobutoxycarbonyloxy)benzoic acid

2-(4-chlorobutoxycarbonyloxy)benzoic acid (PubChem CID 53358580) has the molecular formula C12H13ClO5 and a molecular weight of 272.68 g/mol. Its IUPAC name is 2-(4-chlorobutoxycarbonyloxy)benzoic acid.

Molecular Properties

Compound Name2-(4-chlorobutoxycarbonyloxy)benzoic acid
PubChem CID53358580
Molecular FormulaC12H13ClO5
Molecular Weight272.68 g/mol
Exact Mass272.05
IUPAC Name2-(4-chlorobutoxycarbonyloxy)benzoic acid
SMILESO=C(OCCCCCl)Oc1ccccc1C(=O)O
InChIInChI=1S/C12H13ClO5/c13-7-3-4-8-17-12(16)18-10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChIKeyLAJLDXQLMCLECY-UHFFFAOYSA-N
XLogP2.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(16-chlorohexadecoxy)benzoic acid
CID 56630672
2-(2-acetyloxybenzoyl)oxybenzoic acid;1-chloropentane
CID 174970896
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
benzoyl 2-pentoxycarbonyloxybenzenecarboperoxoate
CID 53245067
2-(16-hydroxyhexadecoxy)benzoic acid
CID 139706131
2-(2-pentoxybenzoyl)oxybenzoic acid
CID 54855144
2-pentoxybenzoic acid;hydrochloride
CID 70416265
benzoyl 2-butoxycarbonyloxybenzenecarboperoxoate
CID 53244808
2-(3-carboxypropoxy)benzoic acid
CID 14661645
12-chlorododecyl benzoate
CID 89400525
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutoxycarbonyloxy)benzoic acid?
The IUPAC name of 2-(4-chlorobutoxycarbonyloxy)benzoic acid (CID 53358580) is 2-(4-chlorobutoxycarbonyloxy)benzoic acid.
What is the SMILES notation for 2-(4-chlorobutoxycarbonyloxy)benzoic acid?
The canonical SMILES for 2-(4-chlorobutoxycarbonyloxy)benzoic acid is O=C(OCCCCCl)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(4-chlorobutoxycarbonyloxy)benzoic acid?
The InChIKey is LAJLDXQLMCLECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO5/c13-7-3-4-8-17-12(16)18-10-6-2-1-5-9(10)11(14)15/h1-2,5-6H,3-4,7-8H2,(H,14,15).
What are the key properties of 2-(4-chlorobutoxycarbonyloxy)benzoic acid?
2-(4-chlorobutoxycarbonyloxy)benzoic acid has a molecular weight of 272.68 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutoxycarbonyloxy)benzoic acid is sourced from PubChem (CID 53358580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).