3-octyldodecane-1,12-diol

C20H42O2 — CID 141481121

IUPAC3-octyldodecane-1,12-diol
SMILESCCCCCCCCC(CCO)CCCCCCCCCO
InChIInChI=1S/C20H42O2/c1-2-3-4-5-9-12-15-20(17-19-22)16-13-10-7-6-8-11-14-18-21/h20-22H,2-19H2,1H3
InChIKeyWXGYRQZBKBGWMC-UHFFFAOYSA-N
MW314.55 g/mol
LogP5.85
Rot. Bonds18

About 3-octyldodecane-1,12-diol

3-octyldodecane-1,12-diol (PubChem CID 141481121) has the molecular formula C20H42O2 and a molecular weight of 314.55 g/mol. Its IUPAC name is 3-octyldodecane-1,12-diol.

Molecular Properties

Compound Name3-octyldodecane-1,12-diol
PubChem CID141481121
Molecular FormulaC20H42O2
Molecular Weight314.55 g/mol
Exact Mass314.32
IUPAC Name3-octyldodecane-1,12-diol
SMILESCCCCCCCCC(CCO)CCCCCCCCCO
InChIInChI=1S/C20H42O2/c1-2-3-4-5-9-12-15-20(17-19-22)16-13-10-7-6-8-11-14-18-21/h20-22H,2-19H2,1H3
InChIKeyWXGYRQZBKBGWMC-UHFFFAOYSA-N
XLogP5.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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11-octylicosan-1-ol
CID 162349984
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
4-heptadecylheptane-1,7-diol
CID 54374368
4-hexyldodecan-1-ol
CID 23212981
3-propyloctan-1-ol
CID 22492569
2-decylhexane-1,6-diol
CID 141462709
4-ethyltridecan-1-ol
CID 20550506
(2R)-2-heptylbutane-1,4-diol
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Frequently Asked Questions

What is the IUPAC name of 3-octyldodecane-1,12-diol?
The IUPAC name of 3-octyldodecane-1,12-diol (CID 141481121) is 3-octyldodecane-1,12-diol.
What is the SMILES notation for 3-octyldodecane-1,12-diol?
The canonical SMILES for 3-octyldodecane-1,12-diol is CCCCCCCCC(CCO)CCCCCCCCCO.
What is the InChIKey of 3-octyldodecane-1,12-diol?
The InChIKey is WXGYRQZBKBGWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O2/c1-2-3-4-5-9-12-15-20(17-19-22)16-13-10-7-6-8-11-14-18-21/h20-22H,2-19H2,1H3.
What are the key properties of 3-octyldodecane-1,12-diol?
3-octyldodecane-1,12-diol has a molecular weight of 314.55 g/mol, XLogP of 5.85, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyldodecane-1,12-diol is sourced from PubChem (CID 141481121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).