2-butoxycarbonylbenzoic acid

C12H14O4 — CID 8575

IUPAC2-butoxycarbonylbenzoic acid
SMILESCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYZBOVSFWWNVKRJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.34
Rot. Bonds5

About 2-butoxycarbonylbenzoic acid

2-butoxycarbonylbenzoic acid (PubChem CID 8575) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-butoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-butoxycarbonylbenzoic acid
PubChem CID8575
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-butoxycarbonylbenzoic acid
SMILESCCCCOC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
InChIKeyYZBOVSFWWNVKRJ-UHFFFAOYSA-N
XLogP2.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzoic acid?
The IUPAC name of 2-butoxycarbonylbenzoic acid (CID 8575) is 2-butoxycarbonylbenzoic acid.
What is the SMILES notation for 2-butoxycarbonylbenzoic acid?
The canonical SMILES for 2-butoxycarbonylbenzoic acid is CCCCOC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-butoxycarbonylbenzoic acid?
The InChIKey is YZBOVSFWWNVKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14).
What are the key properties of 2-butoxycarbonylbenzoic acid?
2-butoxycarbonylbenzoic acid has a molecular weight of 222.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzoic acid is sourced from PubChem (CID 8575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).