3-hexadecyloxirane-2,2-diol

C18H36O3 — CID 18949694

IUPAC3-hexadecyloxirane-2,2-diol
SMILESCCCCCCCCCCCCCCCCC1OC1(O)O
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)21-17/h17,19-20H,2-16H2,1H3
InChIKeyCXARLCLCIBCKKP-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.89
Rot. Bonds15

About 3-hexadecyloxirane-2,2-diol

3-hexadecyloxirane-2,2-diol (PubChem CID 18949694) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is 3-hexadecyloxirane-2,2-diol.

Molecular Properties

Compound Name3-hexadecyloxirane-2,2-diol
PubChem CID18949694
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name3-hexadecyloxirane-2,2-diol
SMILESCCCCCCCCCCCCCCCCC1OC1(O)O
InChIInChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)21-17/h17,19-20H,2-16H2,1H3
InChIKeyCXARLCLCIBCKKP-UHFFFAOYSA-N
XLogP4.89
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
2-hydroxy-3-nonyloxirane-2-carboxylic acid
CID 141294502
3-heptyl-2-methyloxiran-2-amine
CID 74220849
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
[(2S,3S)-2-chloro-3-hexyloxiran-2-yl]-trimethylsilane
CID 11128263
3-octyloxirane-2,2-dicarbonitrile
CID 11241199
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
methyl 11-(3-hydroxy-3-pentyloxiran-2-yl)undecanoate
CID 22404587

Frequently Asked Questions

What is the IUPAC name of 3-hexadecyloxirane-2,2-diol?
The IUPAC name of 3-hexadecyloxirane-2,2-diol (CID 18949694) is 3-hexadecyloxirane-2,2-diol.
What is the SMILES notation for 3-hexadecyloxirane-2,2-diol?
The canonical SMILES for 3-hexadecyloxirane-2,2-diol is CCCCCCCCCCCCCCCCC1OC1(O)O.
What is the InChIKey of 3-hexadecyloxirane-2,2-diol?
The InChIKey is CXARLCLCIBCKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19,20)21-17/h17,19-20H,2-16H2,1H3.
What are the key properties of 3-hexadecyloxirane-2,2-diol?
3-hexadecyloxirane-2,2-diol has a molecular weight of 300.48 g/mol, XLogP of 4.89, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecyloxirane-2,2-diol is sourced from PubChem (CID 18949694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).