9-(2-hydroxyethyl)hexadecane-1,1,16-triol

C18H38O4 — CID 87737483

IUPAC9-(2-hydroxyethyl)hexadecane-1,1,16-triol
SMILESOCCCCCCCC(CCO)CCCCCCCC(O)O
InChIInChI=1S/C18H38O4/c19-15-10-6-2-4-8-12-17(14-16-20)11-7-3-1-5-9-13-18(21)22/h17-22H,1-16H2
InChIKeyMMQZDMPUCKTBTE-UHFFFAOYSA-N
MW318.50 g/mol
LogP3.36
Rot. Bonds17

About 9-(2-hydroxyethyl)hexadecane-1,1,16-triol

9-(2-hydroxyethyl)hexadecane-1,1,16-triol (PubChem CID 87737483) has the molecular formula C18H38O4 and a molecular weight of 318.50 g/mol. Its IUPAC name is 9-(2-hydroxyethyl)hexadecane-1,1,16-triol.

Molecular Properties

Compound Name9-(2-hydroxyethyl)hexadecane-1,1,16-triol
PubChem CID87737483
Molecular FormulaC18H38O4
Molecular Weight318.50 g/mol
Exact Mass318.28
IUPAC Name9-(2-hydroxyethyl)hexadecane-1,1,16-triol
SMILESOCCCCCCCC(CCO)CCCCCCCC(O)O
InChIInChI=1S/C18H38O4/c19-15-10-6-2-4-8-12-17(14-16-20)11-7-3-1-5-9-13-18(21)22/h17-22H,1-16H2
InChIKeyMMQZDMPUCKTBTE-UHFFFAOYSA-N
XLogP3.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-octyldodecane-1,12-diol
CID 141481121
(3S)-3-ethyloctane-1,8-diol
CID 118889766
octane-1,1,8,8-tetrol
CID 88519685
undecane-1,1,9,11-tetrol
CID 123331969
8-ethyl-4-(2-hydroxyethyl)dodecane-1,12-diol
CID 170925289
2-(hydroxymethyl)nonadecane-1,19-diol
CID 18361656
3-octyltridecan-1-ol
CID 13109029
3-pentylundecan-1-ol
CID 118576679
5-decylheptadecan-1-ol
CID 171774120
11-octylicosan-1-ol
CID 162349984
octadecane-1,3,18-triol
CID 90439804
hexadecane-1,3,16-triol
CID 90439794

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxyethyl)hexadecane-1,1,16-triol?
The IUPAC name of 9-(2-hydroxyethyl)hexadecane-1,1,16-triol (CID 87737483) is 9-(2-hydroxyethyl)hexadecane-1,1,16-triol.
What is the SMILES notation for 9-(2-hydroxyethyl)hexadecane-1,1,16-triol?
The canonical SMILES for 9-(2-hydroxyethyl)hexadecane-1,1,16-triol is OCCCCCCCC(CCO)CCCCCCCC(O)O.
What is the InChIKey of 9-(2-hydroxyethyl)hexadecane-1,1,16-triol?
The InChIKey is MMQZDMPUCKTBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4/c19-15-10-6-2-4-8-12-17(14-16-20)11-7-3-1-5-9-13-18(21)22/h17-22H,1-16H2.
What are the key properties of 9-(2-hydroxyethyl)hexadecane-1,1,16-triol?
9-(2-hydroxyethyl)hexadecane-1,1,16-triol has a molecular weight of 318.50 g/mol, XLogP of 3.36, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxyethyl)hexadecane-1,1,16-triol is sourced from PubChem (CID 87737483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).