4-octan-3-yloxyhexane-1,2,6-triol

C14H30O4 — CID 138741119

IUPAC4-octan-3-yloxyhexane-1,2,6-triol
SMILESCCCCCC(CC)OC(CCO)CC(O)CO
InChIInChI=1S/C14H30O4/c1-3-5-6-7-13(4-2)18-14(8-9-15)10-12(17)11-16/h12-17H,3-11H2,1-2H3
InChIKeyDCCDAXHEKIDHGQ-UHFFFAOYSA-N
MW262.39 g/mol
LogP1.86
Rot. Bonds12

About 4-octan-3-yloxyhexane-1,2,6-triol

4-octan-3-yloxyhexane-1,2,6-triol (PubChem CID 138741119) has the molecular formula C14H30O4 and a molecular weight of 262.39 g/mol. Its IUPAC name is 4-octan-3-yloxyhexane-1,2,6-triol.

Molecular Properties

Compound Name4-octan-3-yloxyhexane-1,2,6-triol
PubChem CID138741119
Molecular FormulaC14H30O4
Molecular Weight262.39 g/mol
Exact Mass262.21
IUPAC Name4-octan-3-yloxyhexane-1,2,6-triol
SMILESCCCCCC(CC)OC(CCO)CC(O)CO
InChIInChI=1S/C14H30O4/c1-3-5-6-7-13(4-2)18-14(8-9-15)10-12(17)11-16/h12-17H,3-11H2,1-2H3
InChIKeyDCCDAXHEKIDHGQ-UHFFFAOYSA-N
XLogP1.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dihydroxyhenicosan-4-yloxy)henicosane-1,2-diol
CID 20975334
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
4-(2-hydroxynonan-4-yloxy)nonan-2-ol
CID 70302296
3-octan-3-yloxyoctane;phosphoric acid
CID 118002382
4-[2-(1,2-dihydroxyheptadecan-4-ylperoxy)ethoxy]heptadecane-1,2-diol
CID 88608817
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
1-nonan-3-yloxyhexane-1,2,3,4,6-pentol
CID 90847173
11-tetradecoxytridecane-1,2-diol
CID 87328818
4-ethyltridecane-1,2-diol
CID 174824955
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131

Frequently Asked Questions

What is the IUPAC name of 4-octan-3-yloxyhexane-1,2,6-triol?
The IUPAC name of 4-octan-3-yloxyhexane-1,2,6-triol (CID 138741119) is 4-octan-3-yloxyhexane-1,2,6-triol.
What is the SMILES notation for 4-octan-3-yloxyhexane-1,2,6-triol?
The canonical SMILES for 4-octan-3-yloxyhexane-1,2,6-triol is CCCCCC(CC)OC(CCO)CC(O)CO.
What is the InChIKey of 4-octan-3-yloxyhexane-1,2,6-triol?
The InChIKey is DCCDAXHEKIDHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O4/c1-3-5-6-7-13(4-2)18-14(8-9-15)10-12(17)11-16/h12-17H,3-11H2,1-2H3.
What are the key properties of 4-octan-3-yloxyhexane-1,2,6-triol?
4-octan-3-yloxyhexane-1,2,6-triol has a molecular weight of 262.39 g/mol, XLogP of 1.86, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octan-3-yloxyhexane-1,2,6-triol is sourced from PubChem (CID 138741119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).