(2R)-2-hexadeca-11,13-diynoxyoxane

C21H34O2 — CID 3085575

IUPAC(2R)-2-hexadeca-11,13-diynoxyoxane
SMILESCCC#CC#CCCCCCCCCCCO[C@@H]1CCCCO1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2,7-20H2,1H3/t21-/m0/s1
InChIKeyDVYGANATDQMVTE-NRFANRHFSA-N
MW318.50 g/mol
LogP5.46
Rot. Bonds11

About (2R)-2-hexadeca-11,13-diynoxyoxane

(2R)-2-hexadeca-11,13-diynoxyoxane (PubChem CID 3085575) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (2R)-2-hexadeca-11,13-diynoxyoxane.

Molecular Properties

Compound Name(2R)-2-hexadeca-11,13-diynoxyoxane
PubChem CID3085575
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(2R)-2-hexadeca-11,13-diynoxyoxane
SMILESCCC#CC#CCCCCCCCCCCO[C@@H]1CCCCO1
InChIInChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2,7-20H2,1H3/t21-/m0/s1
InChIKeyDVYGANATDQMVTE-NRFANRHFSA-N
XLogP5.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-hexadeca-11,13-diynoxyoxane?
The IUPAC name of (2R)-2-hexadeca-11,13-diynoxyoxane (CID 3085575) is (2R)-2-hexadeca-11,13-diynoxyoxane.
What is the SMILES notation for (2R)-2-hexadeca-11,13-diynoxyoxane?
The canonical SMILES for (2R)-2-hexadeca-11,13-diynoxyoxane is CCC#CC#CCCCCCCCCCCO[C@@H]1CCCCO1.
What is the InChIKey of (2R)-2-hexadeca-11,13-diynoxyoxane?
The InChIKey is DVYGANATDQMVTE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h21H,2,7-20H2,1H3/t21-/m0/s1.
What are the key properties of (2R)-2-hexadeca-11,13-diynoxyoxane?
(2R)-2-hexadeca-11,13-diynoxyoxane has a molecular weight of 318.50 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hexadeca-11,13-diynoxyoxane is sourced from PubChem (CID 3085575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).