butyl 5,5-dibutoxypentanoate

C17H34O4 — CID 545390

IUPACbutyl 5,5-dibutoxypentanoate
SMILESCCCCOC(=O)CCCC(OCCCC)OCCCC
InChIInChI=1S/C17H34O4/c1-4-7-13-19-16(18)11-10-12-17(20-14-8-5-2)21-15-9-6-3/h17H,4-15H2,1-3H3
InChIKeyZBYQOIGPPRWWRL-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.46
Rot. Bonds15

About butyl 5,5-dibutoxypentanoate

butyl 5,5-dibutoxypentanoate (PubChem CID 545390) has the molecular formula C17H34O4 and a molecular weight of 302.45 g/mol. Its IUPAC name is butyl 5,5-dibutoxypentanoate.

Molecular Properties

Compound Namebutyl 5,5-dibutoxypentanoate
PubChem CID545390
Molecular FormulaC17H34O4
Molecular Weight302.45 g/mol
Exact Mass302.25
IUPAC Namebutyl 5,5-dibutoxypentanoate
SMILESCCCCOC(=O)CCCC(OCCCC)OCCCC
InChIInChI=1S/C17H34O4/c1-4-7-13-19-16(18)11-10-12-17(20-14-8-5-2)21-15-9-6-3/h17H,4-15H2,1-3H3
InChIKeyZBYQOIGPPRWWRL-UHFFFAOYSA-N
XLogP4.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.46
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 5,5-dibutoxypentanoate?
The IUPAC name of butyl 5,5-dibutoxypentanoate (CID 545390) is butyl 5,5-dibutoxypentanoate.
What is the SMILES notation for butyl 5,5-dibutoxypentanoate?
The canonical SMILES for butyl 5,5-dibutoxypentanoate is CCCCOC(=O)CCCC(OCCCC)OCCCC.
What is the InChIKey of butyl 5,5-dibutoxypentanoate?
The InChIKey is ZBYQOIGPPRWWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O4/c1-4-7-13-19-16(18)11-10-12-17(20-14-8-5-2)21-15-9-6-3/h17H,4-15H2,1-3H3.
What are the key properties of butyl 5,5-dibutoxypentanoate?
butyl 5,5-dibutoxypentanoate has a molecular weight of 302.45 g/mol, XLogP of 4.46, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,5-dibutoxypentanoate is sourced from PubChem (CID 545390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).