3-octyltridecan-1-ol

C21H44O — CID 13109029

IUPAC3-octyltridecan-1-ol
SMILESCCCCCCCCCCC(CCO)CCCCCCCC
InChIInChI=1S/C21H44O/c1-3-5-7-9-11-12-14-16-18-21(19-20-22)17-15-13-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyJKESAZVCKXQWMI-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.27
Rot. Bonds18

About 3-octyltridecan-1-ol

3-octyltridecan-1-ol (PubChem CID 13109029) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 3-octyltridecan-1-ol.

Molecular Properties

Compound Name3-octyltridecan-1-ol
PubChem CID13109029
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name3-octyltridecan-1-ol
SMILESCCCCCCCCCCC(CCO)CCCCCCCC
InChIInChI=1S/C21H44O/c1-3-5-7-9-11-12-14-16-18-21(19-20-22)17-15-13-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyJKESAZVCKXQWMI-UHFFFAOYSA-N
XLogP7.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 118576679
3-butyldodecan-1-ol
CID 118576685
3-butylundecan-1-ol
CID 13109026
3-octyldodecane-1,12-diol
CID 141481121
3-propyloctan-1-ol
CID 22492569
(2R)-2-heptylbutane-1,4-diol
CID 129405629
(2S)-2-octylbutane-1,4-diol
CID 71417147
azane;3-ethylhenicosan-1-ol
CID 174815540
5-decylheptadecan-1-ol
CID 171774120
11-octylicosan-1-ol
CID 162349984
4-hexyldodecan-1-ol
CID 23212981
4-heptadecylheptane-1,7-diol
CID 54374368

Frequently Asked Questions

What is the IUPAC name of 3-octyltridecan-1-ol?
The IUPAC name of 3-octyltridecan-1-ol (CID 13109029) is 3-octyltridecan-1-ol.
What is the SMILES notation for 3-octyltridecan-1-ol?
The canonical SMILES for 3-octyltridecan-1-ol is CCCCCCCCCCC(CCO)CCCCCCCC.
What is the InChIKey of 3-octyltridecan-1-ol?
The InChIKey is JKESAZVCKXQWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-3-5-7-9-11-12-14-16-18-21(19-20-22)17-15-13-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 3-octyltridecan-1-ol?
3-octyltridecan-1-ol has a molecular weight of 312.58 g/mol, XLogP of 7.27, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyltridecan-1-ol is sourced from PubChem (CID 13109029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).