2-butoxycarbonylbenzoic acid;hydrate

C12H16O5 — CID 141267368

IUPAC2-butoxycarbonylbenzoic acid;hydrate
SMILESCCCCOC(=O)c1ccccc1C(=O)O.O
InChIInChI=1S/C12H14O4.H2O/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);1H2
InChIKeyGAJGBWAPQGEHEH-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.52
Rot. Bonds5

About 2-butoxycarbonylbenzoic acid;hydrate

2-butoxycarbonylbenzoic acid;hydrate (PubChem CID 141267368) has the molecular formula C12H16O5 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-butoxycarbonylbenzoic acid;hydrate.

Molecular Properties

Compound Name2-butoxycarbonylbenzoic acid;hydrate
PubChem CID141267368
Molecular FormulaC12H16O5
Molecular Weight240.26 g/mol
Exact Mass240.10
IUPAC Name2-butoxycarbonylbenzoic acid;hydrate
SMILESCCCCOC(=O)c1ccccc1C(=O)O.O
InChIInChI=1S/C12H14O4.H2O/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);1H2
InChIKeyGAJGBWAPQGEHEH-UHFFFAOYSA-N
XLogP1.52
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butoxycarbonylbenzoic acid;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-butoxycarbonylbenzoic acid;phenol
CID 159812371
dibutyl benzene-1,2-dicarboxylate
CID 69108201
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
bis(2-O-(3-methylbutyl) 1-O-pentyl benzene-1,2-dicarboxylate);phthalic acid
CID 175367471
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzoic acid;hydrate?
The IUPAC name of 2-butoxycarbonylbenzoic acid;hydrate (CID 141267368) is 2-butoxycarbonylbenzoic acid;hydrate.
What is the SMILES notation for 2-butoxycarbonylbenzoic acid;hydrate?
The canonical SMILES for 2-butoxycarbonylbenzoic acid;hydrate is CCCCOC(=O)c1ccccc1C(=O)O.O.
What is the InChIKey of 2-butoxycarbonylbenzoic acid;hydrate?
The InChIKey is GAJGBWAPQGEHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.H2O/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);1H2.
What are the key properties of 2-butoxycarbonylbenzoic acid;hydrate?
2-butoxycarbonylbenzoic acid;hydrate has a molecular weight of 240.26 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzoic acid;hydrate is sourced from PubChem (CID 141267368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).