1,1-dibutoxypropane-1,2,3-triol

C11H24O5 — CID 91123285

IUPAC1,1-dibutoxypropane-1,2,3-triol
SMILESCCCCOC(O)(OCCCC)C(O)CO
InChIInChI=1S/C11H24O5/c1-3-5-7-15-11(14,10(13)9-12)16-8-6-4-2/h10,12-14H,3-9H2,1-2H3
InChIKeyWIZIKUFCGYVCCW-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.62
Rot. Bonds10

About 1,1-dibutoxypropane-1,2,3-triol

1,1-dibutoxypropane-1,2,3-triol (PubChem CID 91123285) has the molecular formula C11H24O5 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,1-dibutoxypropane-1,2,3-triol.

Molecular Properties

Compound Name1,1-dibutoxypropane-1,2,3-triol
PubChem CID91123285
Molecular FormulaC11H24O5
Molecular Weight236.31 g/mol
Exact Mass236.16
IUPAC Name1,1-dibutoxypropane-1,2,3-triol
SMILESCCCCOC(O)(OCCCC)C(O)CO
InChIInChI=1S/C11H24O5/c1-3-5-7-15-11(14,10(13)9-12)16-8-6-4-2/h10,12-14H,3-9H2,1-2H3
InChIKeyWIZIKUFCGYVCCW-UHFFFAOYSA-N
XLogP0.62
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-di(undecoxy)propane-1,2,3-triol
CID 139663662
1,1-didodecoxypropane-1,2,3-triol
CID 139979084
3-octoxy-3-octylundecane-1,2-diol
CID 175293124
2,2-dibutoxypropan-1-ol
CID 145497919
hafnium;2,2,2-tributoxyethanol
CID 175773541
5,5-dibutoxynonane
CID 89440038
3-butoxy-3-methylpentan-2-ol
CID 175045885
1-(3-butoxypropoxy)butane;propane-1,2-diol
CID 87596955
3-pentylpentane-1,2,3,5-tetrol
CID 87502264
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
1,1,2-tributoxyethanol
CID 3022905
titanium;1,1,2-triheptoxyheptan-1-ol
CID 88526182

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxypropane-1,2,3-triol?
The IUPAC name of 1,1-dibutoxypropane-1,2,3-triol (CID 91123285) is 1,1-dibutoxypropane-1,2,3-triol.
What is the SMILES notation for 1,1-dibutoxypropane-1,2,3-triol?
The canonical SMILES for 1,1-dibutoxypropane-1,2,3-triol is CCCCOC(O)(OCCCC)C(O)CO.
What is the InChIKey of 1,1-dibutoxypropane-1,2,3-triol?
The InChIKey is WIZIKUFCGYVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O5/c1-3-5-7-15-11(14,10(13)9-12)16-8-6-4-2/h10,12-14H,3-9H2,1-2H3.
What are the key properties of 1,1-dibutoxypropane-1,2,3-triol?
1,1-dibutoxypropane-1,2,3-triol has a molecular weight of 236.31 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxypropane-1,2,3-triol is sourced from PubChem (CID 91123285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).