2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate

C18H25O7- — CID 23616323

IUPAC2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate
SMILESCCCCOC(=O)CO.CCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O4.C6H12O3/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;1-2-3-4-9-6(8)5-7/h4-7H,2-3,8H2,1H3,(H,13,14);7H,2-5H2,1H3/p-1
InChIKeyUCCIGHKZSDQZCS-UHFFFAOYSA-M
MW353.39 g/mol
LogP1.33
Rot. Bonds9

About 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate

2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate (PubChem CID 23616323) has the molecular formula C18H25O7- and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate.

Molecular Properties

Compound Name2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate
PubChem CID23616323
Molecular FormulaC18H25O7-
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate
SMILESCCCCOC(=O)CO.CCCCOC(=O)c1ccccc1C(=O)[O-]
InChIInChI=1S/C12H14O4.C6H12O3/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;1-2-3-4-9-6(8)5-7/h4-7H,2-3,8H2,1H3,(H,13,14);7H,2-5H2,1H3/p-1
InChIKeyUCCIGHKZSDQZCS-UHFFFAOYSA-M
XLogP1.33
TPSA112.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate 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

2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
barium(2+);2-butoxycarbonylbenzoate;octadecanoate
CID 161405837
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
CID 101317872
CID 101317872
butyl 2-hydroxyacetate;2-methoxycarbonylbenzoic acid
CID 159176473
CID 101317865
CID 101317865
bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814

Frequently Asked Questions

What is the IUPAC name of 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate?
The IUPAC name of 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate (CID 23616323) is 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate.
What is the SMILES notation for 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate?
The canonical SMILES for 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate is CCCCOC(=O)CO.CCCCOC(=O)c1ccccc1C(=O)[O-].
What is the InChIKey of 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate?
The InChIKey is UCCIGHKZSDQZCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O4.C6H12O3/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14;1-2-3-4-9-6(8)5-7/h4-7H,2-3,8H2,1H3,(H,13,14);7H,2-5H2,1H3/p-1.
What are the key properties of 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate?
2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate has a molecular weight of 353.39 g/mol, XLogP of 1.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxycarbonylbenzoate;butyl 2-hydroxyacetate is sourced from PubChem (CID 23616323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).