1-(1,3,3-triethoxypropoxy)butane

C13H28O4 — CID 139631124

IUPAC1-(1,3,3-triethoxypropoxy)butane
SMILESCCCCOC(CC(OCC)OCC)OCC
InChIInChI=1S/C13H28O4/c1-5-9-10-17-13(16-8-4)11-12(14-6-2)15-7-3/h12-13H,5-11H2,1-4H3
InChIKeyLGAJCRWXGVYSFH-UHFFFAOYSA-N
MW248.36 g/mol
LogP2.95
Rot. Bonds12

About 1-(1,3,3-triethoxypropoxy)butane

1-(1,3,3-triethoxypropoxy)butane (PubChem CID 139631124) has the molecular formula C13H28O4 and a molecular weight of 248.36 g/mol. Its IUPAC name is 1-(1,3,3-triethoxypropoxy)butane.

Molecular Properties

Compound Name1-(1,3,3-triethoxypropoxy)butane
PubChem CID139631124
Molecular FormulaC13H28O4
Molecular Weight248.36 g/mol
Exact Mass248.20
IUPAC Name1-(1,3,3-triethoxypropoxy)butane
SMILESCCCCOC(CC(OCC)OCC)OCC
InChIInChI=1S/C13H28O4/c1-5-9-10-17-13(16-8-4)11-12(14-6-2)15-7-3/h12-13H,5-11H2,1-4H3
InChIKeyLGAJCRWXGVYSFH-UHFFFAOYSA-N
XLogP2.95
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.36
LogP ≤ 52.95
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'}

Analyze 1-(1,3,3-triethoxypropoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,4,4-tetrabutoxybutane
CID 139887225
1-(1,2-diethoxyethoxy)hexane
CID 173222858
1,1-dibutoxyoctane
CID 54557001
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
(3S)-1,1,3-triethoxynonane
CID 3084722
1-butoxy-N-[butoxy(ethoxy)methyl]-1-ethoxymethanamine
CID 173191840
ethyl 3,3-dibutoxypropanoate
CID 14297450
4,4-dibutoxybutan-1-amine
CID 173191974
CID 87144552
CID 87144552
3-(1-ethoxypropoxy)propan-1-ol
CID 57019436
2-(2,2-diethoxyethyl)hexanal
CID 121007573
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3-triethoxypropoxy)butane?
The IUPAC name of 1-(1,3,3-triethoxypropoxy)butane (CID 139631124) is 1-(1,3,3-triethoxypropoxy)butane.
What is the SMILES notation for 1-(1,3,3-triethoxypropoxy)butane?
The canonical SMILES for 1-(1,3,3-triethoxypropoxy)butane is CCCCOC(CC(OCC)OCC)OCC.
What is the InChIKey of 1-(1,3,3-triethoxypropoxy)butane?
The InChIKey is LGAJCRWXGVYSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O4/c1-5-9-10-17-13(16-8-4)11-12(14-6-2)15-7-3/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-(1,3,3-triethoxypropoxy)butane?
1-(1,3,3-triethoxypropoxy)butane has a molecular weight of 248.36 g/mol, XLogP of 2.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3-triethoxypropoxy)butane is sourced from PubChem (CID 139631124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).