1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane

C34H70O9 — CID 175173883

IUPAC1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
SMILESCCCCOC(CCCC)(OCCCC)OC(CC)OCOCOC(CC)OC(CCCC)(OCCCC)OCCCC
InChIInChI=1S/C34H70O9/c1-9-17-23-33(38-25-19-11-3,39-26-20-12-4)42-31(15-7)36-29-35-30-37-32(16-8)43-34(24-18-10-2,40-27-21-13-5)41-28-22-14-6/h31-32H,9-30H2,1-8H3
InChIKeyURSRDLJORSIYCV-UHFFFAOYSA-N
MW622.93 g/mol
LogP9.41
Rot. Bonds34

About 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane

1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane (PubChem CID 175173883) has the molecular formula C34H70O9 and a molecular weight of 622.93 g/mol. Its IUPAC name is 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane.

Molecular Properties

Compound Name1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
PubChem CID175173883
Molecular FormulaC34H70O9
Molecular Weight622.93 g/mol
Exact Mass622.50
IUPAC Name1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane
SMILESCCCCOC(CCCC)(OCCCC)OC(CC)OCOCOC(CC)OC(CCCC)(OCCCC)OCCCC
InChIInChI=1S/C34H70O9/c1-9-17-23-33(38-25-19-11-3,39-26-20-12-4)42-31(15-7)36-29-35-30-37-32(16-8)43-34(24-18-10-2,40-27-21-13-5)41-28-22-14-6/h31-32H,9-30H2,1-8H3
InChIKeyURSRDLJORSIYCV-UHFFFAOYSA-N
XLogP9.41
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.93
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

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5,5-dibutoxynonane
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CID 151724219
hafnium;2,2,2-tributoxyethanol
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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane?
The IUPAC name of 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane (CID 175173883) is 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane.
What is the SMILES notation for 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane?
The canonical SMILES for 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane is CCCCOC(CCCC)(OCCCC)OC(CC)OCOCOC(CC)OC(CCCC)(OCCCC)OCCCC.
What is the InChIKey of 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane?
The InChIKey is URSRDLJORSIYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70O9/c1-9-17-23-33(38-25-19-11-3,39-26-20-12-4)42-31(15-7)36-29-35-30-37-32(16-8)43-34(24-18-10-2,40-27-21-13-5)41-28-22-14-6/h31-32H,9-30H2,1-8H3.
What are the key properties of 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane?
1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane has a molecular weight of 622.93 g/mol, XLogP of 9.41, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxy-1-[1-[1-(1,1-dibutoxypentoxy)propoxymethoxymethoxy]propoxy]pentane is sourced from PubChem (CID 175173883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).