1,1,3-tributoxybutane

C16H34O3 — CID 11311877

IUPAC1,1,3-tributoxybutane
SMILESCCCCOC(C)CC(OCCCC)OCCCC
InChIInChI=1S/C16H34O3/c1-5-8-11-17-15(4)14-16(18-12-9-6-2)19-13-10-7-3/h15-16H,5-14H2,1-4H3
InChIKeyBVJWWEDLLIXXBR-UHFFFAOYSA-N
MW274.44 g/mol
LogP4.54
Rot. Bonds14

About 1,1,3-tributoxybutane

1,1,3-tributoxybutane (PubChem CID 11311877) has the molecular formula C16H34O3 and a molecular weight of 274.44 g/mol. Its IUPAC name is 1,1,3-tributoxybutane.

Molecular Properties

Compound Name1,1,3-tributoxybutane
PubChem CID11311877
Molecular FormulaC16H34O3
Molecular Weight274.44 g/mol
Exact Mass274.25
IUPAC Name1,1,3-tributoxybutane
SMILESCCCCOC(C)CC(OCCCC)OCCCC
InChIInChI=1S/C16H34O3/c1-5-8-11-17-15(4)14-16(18-12-9-6-2)19-13-10-7-3/h15-16H,5-14H2,1-4H3
InChIKeyBVJWWEDLLIXXBR-UHFFFAOYSA-N
XLogP4.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,3-tributoxybutane?
The IUPAC name of 1,1,3-tributoxybutane (CID 11311877) is 1,1,3-tributoxybutane.
What is the SMILES notation for 1,1,3-tributoxybutane?
The canonical SMILES for 1,1,3-tributoxybutane is CCCCOC(C)CC(OCCCC)OCCCC.
What is the InChIKey of 1,1,3-tributoxybutane?
The InChIKey is BVJWWEDLLIXXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3/c1-5-8-11-17-15(4)14-16(18-12-9-6-2)19-13-10-7-3/h15-16H,5-14H2,1-4H3.
What are the key properties of 1,1,3-tributoxybutane?
1,1,3-tributoxybutane has a molecular weight of 274.44 g/mol, XLogP of 4.54, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tributoxybutane is sourced from PubChem (CID 11311877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).