1,1,4,4-tetrabutoxybutane

C20H42O4 — CID 139887225

IUPAC1,1,4,4-tetrabutoxybutane
SMILESCCCCOC(CCC(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C20H42O4/c1-5-9-15-21-19(22-16-10-6-2)13-14-20(23-17-11-7-3)24-18-12-8-4/h19-20H,5-18H2,1-4H3
InChIKeyJNBHXABPKUUUDN-UHFFFAOYSA-N
MW346.55 g/mol
LogP5.69
Rot. Bonds19

About 1,1,4,4-tetrabutoxybutane

1,1,4,4-tetrabutoxybutane (PubChem CID 139887225) has the molecular formula C20H42O4 and a molecular weight of 346.55 g/mol. Its IUPAC name is 1,1,4,4-tetrabutoxybutane.

Molecular Properties

Compound Name1,1,4,4-tetrabutoxybutane
PubChem CID139887225
Molecular FormulaC20H42O4
Molecular Weight346.55 g/mol
Exact Mass346.31
IUPAC Name1,1,4,4-tetrabutoxybutane
SMILESCCCCOC(CCC(OCCCC)OCCCC)OCCCC
InChIInChI=1S/C20H42O4/c1-5-9-15-21-19(22-16-10-6-2)13-14-20(23-17-11-7-3)24-18-12-8-4/h19-20H,5-18H2,1-4H3
InChIKeyJNBHXABPKUUUDN-UHFFFAOYSA-N
XLogP5.69
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.55
LogP ≤ 55.69
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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Related Compounds

1,1-dibutoxyoctane
CID 54557001
4,4-dibutoxybutan-1-amine
CID 173191974
1-butoxy-1-(1-butoxybutoxy)butane
CID 121333025
1-(4-methyl-1-nonoxypentoxy)nonane
CID 168756191
1,5-dibutoxy-1-[5-[5-(1,5-dibutoxypentoxy)pentoxy]pentoxy]pentane
CID 175168734
4,4-dibutoxybutyl-[4-(4,4-dibutoxybutylsilyl)butyl]silane
CID 123229038
1-propan-2-yloxybutane;zirconium
CID 174617524
methane;1-propan-2-yloxybutane
CID 158518476
1-(1,3,3-triethoxypropoxy)butane
CID 139631124
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
4,4-dioctadecoxybutan-1-amine
CID 87498240

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetrabutoxybutane?
The IUPAC name of 1,1,4,4-tetrabutoxybutane (CID 139887225) is 1,1,4,4-tetrabutoxybutane.
What is the SMILES notation for 1,1,4,4-tetrabutoxybutane?
The canonical SMILES for 1,1,4,4-tetrabutoxybutane is CCCCOC(CCC(OCCCC)OCCCC)OCCCC.
What is the InChIKey of 1,1,4,4-tetrabutoxybutane?
The InChIKey is JNBHXABPKUUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O4/c1-5-9-15-21-19(22-16-10-6-2)13-14-20(23-17-11-7-3)24-18-12-8-4/h19-20H,5-18H2,1-4H3.
What are the key properties of 1,1,4,4-tetrabutoxybutane?
1,1,4,4-tetrabutoxybutane has a molecular weight of 346.55 g/mol, XLogP of 5.69, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetrabutoxybutane is sourced from PubChem (CID 139887225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).