1,6-dibutoxy-3-(butoxymethyl)hexane

C19H40O3 — CID 54064276

IUPAC1,6-dibutoxy-3-(butoxymethyl)hexane
SMILESCCCCOCCCC(CCOCCCC)COCCCC
InChIInChI=1S/C19H40O3/c1-4-7-13-20-16-10-11-19(18-22-15-9-6-3)12-17-21-14-8-5-2/h19H,4-18H2,1-3H3
InChIKeyMBVXEHUEJHDVHJ-UHFFFAOYSA-N
MW316.53 g/mol
LogP5.22
Rot. Bonds18

About 1,6-dibutoxy-3-(butoxymethyl)hexane

1,6-dibutoxy-3-(butoxymethyl)hexane (PubChem CID 54064276) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 1,6-dibutoxy-3-(butoxymethyl)hexane.

Molecular Properties

Compound Name1,6-dibutoxy-3-(butoxymethyl)hexane
PubChem CID54064276
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name1,6-dibutoxy-3-(butoxymethyl)hexane
SMILESCCCCOCCCC(CCOCCCC)COCCCC
InChIInChI=1S/C19H40O3/c1-4-7-13-20-16-10-11-19(18-22-15-9-6-3)12-17-21-14-8-5-2/h19H,4-18H2,1-3H3
InChIKeyMBVXEHUEJHDVHJ-UHFFFAOYSA-N
XLogP5.22
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dibutoxy-3-(butoxymethyl)hexane?
The IUPAC name of 1,6-dibutoxy-3-(butoxymethyl)hexane (CID 54064276) is 1,6-dibutoxy-3-(butoxymethyl)hexane.
What is the SMILES notation for 1,6-dibutoxy-3-(butoxymethyl)hexane?
The canonical SMILES for 1,6-dibutoxy-3-(butoxymethyl)hexane is CCCCOCCCC(CCOCCCC)COCCCC.
What is the InChIKey of 1,6-dibutoxy-3-(butoxymethyl)hexane?
The InChIKey is MBVXEHUEJHDVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-4-7-13-20-16-10-11-19(18-22-15-9-6-3)12-17-21-14-8-5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1,6-dibutoxy-3-(butoxymethyl)hexane?
1,6-dibutoxy-3-(butoxymethyl)hexane has a molecular weight of 316.53 g/mol, XLogP of 5.22, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dibutoxy-3-(butoxymethyl)hexane is sourced from PubChem (CID 54064276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).