3-octyloxan-3-ol

C13H26O2 — CID 65148950

IUPAC3-octyloxan-3-ol
SMILESCCCCCCCCC1(O)CCCOC1
InChIInChI=1S/C13H26O2/c1-2-3-4-5-6-7-9-13(14)10-8-11-15-12-13/h14H,2-12H2,1H3
InChIKeyCASVRTQSMJSWSS-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.28
Rot. Bonds7

About 3-octyloxan-3-ol

3-octyloxan-3-ol (PubChem CID 65148950) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3-octyloxan-3-ol.

Molecular Properties

Compound Name3-octyloxan-3-ol
PubChem CID65148950
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3-octyloxan-3-ol
SMILESCCCCCCCCC1(O)CCCOC1
InChIInChI=1S/C13H26O2/c1-2-3-4-5-6-7-9-13(14)10-8-11-15-12-13/h14H,2-12H2,1H3
InChIKeyCASVRTQSMJSWSS-UHFFFAOYSA-N
XLogP3.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentyloxan-3-ol
CID 65148784
4-dodecyloxepan-4-ol
CID 65151403
1-octadecylcyclohexan-1-ol
CID 67204292
1-heptylcycloheptan-1-ol
CID 57057960
(3-octyloxan-3-yl)methanol
CID 66058603
3,3-dipentyloxane
CID 174267507
4-pentyloxan-4-ol
CID 65145510
1-heptadecylcyclopropan-1-ol
CID 2802251
3-(2-aminoethyl)oxan-3-ol
CID 79123930
3-(bromomethyl)-3-hexyloxane
CID 66041468
1-decyl-3,3-dimethylcyclohexan-1-ol
CID 65149393
ethyl 3-(3-hydroxyoxan-3-yl)propanoate
CID 66322542

Frequently Asked Questions

What is the IUPAC name of 3-octyloxan-3-ol?
The IUPAC name of 3-octyloxan-3-ol (CID 65148950) is 3-octyloxan-3-ol.
What is the SMILES notation for 3-octyloxan-3-ol?
The canonical SMILES for 3-octyloxan-3-ol is CCCCCCCCC1(O)CCCOC1.
What is the InChIKey of 3-octyloxan-3-ol?
The InChIKey is CASVRTQSMJSWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-2-3-4-5-6-7-9-13(14)10-8-11-15-12-13/h14H,2-12H2,1H3.
What are the key properties of 3-octyloxan-3-ol?
3-octyloxan-3-ol has a molecular weight of 214.35 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyloxan-3-ol is sourced from PubChem (CID 65148950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).