butyl 2,2-dibutoxyacetate

C14H28O4 — CID 545227

IUPACbutyl 2,2-dibutoxyacetate
SMILESCCCCOC(=O)C(OCCCC)OCCCC
InChIInChI=1S/C14H28O4/c1-4-7-10-16-13(15)14(17-11-8-5-2)18-12-9-6-3/h14H,4-12H2,1-3H3
InChIKeyLEQXXBBCRATLPW-UHFFFAOYSA-N
MW260.37 g/mol
LogP3.29
Rot. Bonds12

About butyl 2,2-dibutoxyacetate

butyl 2,2-dibutoxyacetate (PubChem CID 545227) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is butyl 2,2-dibutoxyacetate.

Molecular Properties

Compound Namebutyl 2,2-dibutoxyacetate
PubChem CID545227
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Namebutyl 2,2-dibutoxyacetate
SMILESCCCCOC(=O)C(OCCCC)OCCCC
InChIInChI=1S/C14H28O4/c1-4-7-10-16-13(15)14(17-11-8-5-2)18-12-9-6-3/h14H,4-12H2,1-3H3
InChIKeyLEQXXBBCRATLPW-UHFFFAOYSA-N
XLogP3.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze butyl 2,2-dibutoxyacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dibutoxyacetate?
The IUPAC name of butyl 2,2-dibutoxyacetate (CID 545227) is butyl 2,2-dibutoxyacetate.
What is the SMILES notation for butyl 2,2-dibutoxyacetate?
The canonical SMILES for butyl 2,2-dibutoxyacetate is CCCCOC(=O)C(OCCCC)OCCCC.
What is the InChIKey of butyl 2,2-dibutoxyacetate?
The InChIKey is LEQXXBBCRATLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O4/c1-4-7-10-16-13(15)14(17-11-8-5-2)18-12-9-6-3/h14H,4-12H2,1-3H3.
What are the key properties of butyl 2,2-dibutoxyacetate?
butyl 2,2-dibutoxyacetate has a molecular weight of 260.37 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dibutoxyacetate is sourced from PubChem (CID 545227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).