8-pentylhexadecane-8,9-diol

C21H44O2 — CID 141007443

IUPAC8-pentylhexadecane-8,9-diol
SMILESCCCCCCCC(O)C(O)(CCCCC)CCCCCCC
InChIInChI=1S/C21H44O2/c1-4-7-10-12-14-17-20(22)21(23,18-15-9-6-3)19-16-13-11-8-5-2/h20,22-23H,4-19H2,1-3H3
InChIKeyFNRLXMYIJMCYSD-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.38
Rot. Bonds17

About 8-pentylhexadecane-8,9-diol

8-pentylhexadecane-8,9-diol (PubChem CID 141007443) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is 8-pentylhexadecane-8,9-diol.

Molecular Properties

Compound Name8-pentylhexadecane-8,9-diol
PubChem CID141007443
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Name8-pentylhexadecane-8,9-diol
SMILESCCCCCCCC(O)C(O)(CCCCC)CCCCCCC
InChIInChI=1S/C21H44O2/c1-4-7-10-12-14-17-20(22)21(23,18-15-9-6-3)19-16-13-11-8-5-2/h20,22-23H,4-19H2,1-3H3
InChIKeyFNRLXMYIJMCYSD-UHFFFAOYSA-N
XLogP6.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.38
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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10-heptylicosane-9,10,11-triol
CID 91021869
(20R,21S,22S,23R)-20,23-dipentyldotetracontane-19,20,21,22,23,24-hexol
CID 54205594
2-hex-5-enylnonadecane-1,2,3-triol
CID 87669583
10-butyl-9-octyloctadecan-9-ol
CID 91405283
9-butyl-10-pentyloctadecan-9-ol
CID 90871150
16-butyl-15-tetradecylhentriacontan-15-ol
CID 175499953
2-methyldodecane-2,3-diol
CID 90439854
2-methylheptadecane-2,3-diol
CID 90439823
3-decyltridecane-2,3-diol
CID 175905550
9-butyl-10-methyloctadecan-9-ol
CID 173066845

Frequently Asked Questions

What is the IUPAC name of 8-pentylhexadecane-8,9-diol?
The IUPAC name of 8-pentylhexadecane-8,9-diol (CID 141007443) is 8-pentylhexadecane-8,9-diol.
What is the SMILES notation for 8-pentylhexadecane-8,9-diol?
The canonical SMILES for 8-pentylhexadecane-8,9-diol is CCCCCCCC(O)C(O)(CCCCC)CCCCCCC.
What is the InChIKey of 8-pentylhexadecane-8,9-diol?
The InChIKey is FNRLXMYIJMCYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-4-7-10-12-14-17-20(22)21(23,18-15-9-6-3)19-16-13-11-8-5-2/h20,22-23H,4-19H2,1-3H3.
What are the key properties of 8-pentylhexadecane-8,9-diol?
8-pentylhexadecane-8,9-diol has a molecular weight of 328.58 g/mol, XLogP of 6.38, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-pentylhexadecane-8,9-diol is sourced from PubChem (CID 141007443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).