3-hexadecan-6-yloxypropane-1,2-diol

C19H40O3 — CID 89303586

IUPAC3-hexadecan-6-yloxypropane-1,2-diol
SMILESCCCCCCCCCCC(CCCCC)OCC(O)CO
InChIInChI=1S/C19H40O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-17-18(21)16-20/h18-21H,3-17H2,1-2H3
InChIKeyWURXZZNHAHJWRH-UHFFFAOYSA-N
MW316.53 g/mol
LogP4.84
Rot. Bonds17

About 3-hexadecan-6-yloxypropane-1,2-diol

3-hexadecan-6-yloxypropane-1,2-diol (PubChem CID 89303586) has the molecular formula C19H40O3 and a molecular weight of 316.53 g/mol. Its IUPAC name is 3-hexadecan-6-yloxypropane-1,2-diol.

Molecular Properties

Compound Name3-hexadecan-6-yloxypropane-1,2-diol
PubChem CID89303586
Molecular FormulaC19H40O3
Molecular Weight316.53 g/mol
Exact Mass316.30
IUPAC Name3-hexadecan-6-yloxypropane-1,2-diol
SMILESCCCCCCCCCCC(CCCCC)OCC(O)CO
InChIInChI=1S/C19H40O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-17-18(21)16-20/h18-21H,3-17H2,1-2H3
InChIKeyWURXZZNHAHJWRH-UHFFFAOYSA-N
XLogP4.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-icosan-7-yloxypropane-1,2-diol
CID 22013131
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
2-[2-hydroxy-3-(1-hydroxyhexadecan-2-yloxy)propoxy]hexadecan-1-ol
CID 10415697
2-[2-hydroxy-3-(1-hydroxydodecan-2-yloxy)propoxy]dodecan-1-ol
CID 10411951
4-(2,3-dihydroxypropoxy)octadecanoic acid
CID 54206692
2,3-dihydroxypropyl 4-(2,3-dihydroxypropoxy)octadecanoate
CID 175182849
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769
2-hydroxyethyl 8-(2,3-dihydroxypropoxy)docosanoate
CID 175115050
(2R)-3-[(2S)-2-methoxyhexadecoxy]propane-1,2-diol
CID 11057128
3-(1-hydroxy-3-octoxypropan-2-yl)oxypropane-1,2-diol
CID 86103535
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-6-yloxypropane-1,2-diol?
The IUPAC name of 3-hexadecan-6-yloxypropane-1,2-diol (CID 89303586) is 3-hexadecan-6-yloxypropane-1,2-diol.
What is the SMILES notation for 3-hexadecan-6-yloxypropane-1,2-diol?
The canonical SMILES for 3-hexadecan-6-yloxypropane-1,2-diol is CCCCCCCCCCC(CCCCC)OCC(O)CO.
What is the InChIKey of 3-hexadecan-6-yloxypropane-1,2-diol?
The InChIKey is WURXZZNHAHJWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O3/c1-3-5-7-8-9-10-11-13-15-19(14-12-6-4-2)22-17-18(21)16-20/h18-21H,3-17H2,1-2H3.
What are the key properties of 3-hexadecan-6-yloxypropane-1,2-diol?
3-hexadecan-6-yloxypropane-1,2-diol has a molecular weight of 316.53 g/mol, XLogP of 4.84, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-6-yloxypropane-1,2-diol is sourced from PubChem (CID 89303586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).