butyl 4,4-dibutoxybutanoate

C16H32O4 — CID 546087

IUPACbutyl 4,4-dibutoxybutanoate
SMILESCCCCOC(=O)CCC(OCCCC)OCCCC
InChIInChI=1S/C16H32O4/c1-4-7-12-18-15(17)10-11-16(19-13-8-5-2)20-14-9-6-3/h16H,4-14H2,1-3H3
InChIKeyBFRUFTRQPXERPA-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.07
Rot. Bonds14

About butyl 4,4-dibutoxybutanoate

butyl 4,4-dibutoxybutanoate (PubChem CID 546087) has the molecular formula C16H32O4 and a molecular weight of 288.43 g/mol. Its IUPAC name is butyl 4,4-dibutoxybutanoate.

Molecular Properties

Compound Namebutyl 4,4-dibutoxybutanoate
PubChem CID546087
Molecular FormulaC16H32O4
Molecular Weight288.43 g/mol
Exact Mass288.23
IUPAC Namebutyl 4,4-dibutoxybutanoate
SMILESCCCCOC(=O)CCC(OCCCC)OCCCC
InChIInChI=1S/C16H32O4/c1-4-7-12-18-15(17)10-11-16(19-13-8-5-2)20-14-9-6-3/h16H,4-14H2,1-3H3
InChIKeyBFRUFTRQPXERPA-UHFFFAOYSA-N
XLogP4.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4,4-dibutoxybutanoate?
The IUPAC name of butyl 4,4-dibutoxybutanoate (CID 546087) is butyl 4,4-dibutoxybutanoate.
What is the SMILES notation for butyl 4,4-dibutoxybutanoate?
The canonical SMILES for butyl 4,4-dibutoxybutanoate is CCCCOC(=O)CCC(OCCCC)OCCCC.
What is the InChIKey of butyl 4,4-dibutoxybutanoate?
The InChIKey is BFRUFTRQPXERPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O4/c1-4-7-12-18-15(17)10-11-16(19-13-8-5-2)20-14-9-6-3/h16H,4-14H2,1-3H3.
What are the key properties of butyl 4,4-dibutoxybutanoate?
butyl 4,4-dibutoxybutanoate has a molecular weight of 288.43 g/mol, XLogP of 4.07, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,4-dibutoxybutanoate is sourced from PubChem (CID 546087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).