1-oxacyclotetradeca-4,11-diyne

C13H18O — CID 560917

IUPAC1-oxacyclotetradeca-4,11-diyne
SMILESC1#CCCOCCC#CCCCCC1
InChIInChI=1S/C13H18O/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-13H2
InChIKeyISEQOSOYOGJYOG-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.75
Rot. Bonds

About 1-oxacyclotetradeca-4,11-diyne

1-oxacyclotetradeca-4,11-diyne (PubChem CID 560917) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-oxacyclotetradeca-4,11-diyne.

Molecular Properties

Compound Name1-oxacyclotetradeca-4,11-diyne
PubChem CID560917
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-oxacyclotetradeca-4,11-diyne
SMILESC1#CCCOCCC#CCCCCC1
InChIInChI=1S/C13H18O/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-13H2
InChIKeyISEQOSOYOGJYOG-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxacyclotetradeca-4,11-diyne?
The IUPAC name of 1-oxacyclotetradeca-4,11-diyne (CID 560917) is 1-oxacyclotetradeca-4,11-diyne.
What is the SMILES notation for 1-oxacyclotetradeca-4,11-diyne?
The canonical SMILES for 1-oxacyclotetradeca-4,11-diyne is C1#CCCOCCC#CCCCCC1.
What is the InChIKey of 1-oxacyclotetradeca-4,11-diyne?
The InChIKey is ISEQOSOYOGJYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-5,10-13H2.
What are the key properties of 1-oxacyclotetradeca-4,11-diyne?
1-oxacyclotetradeca-4,11-diyne has a molecular weight of 190.29 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxacyclotetradeca-4,11-diyne is sourced from PubChem (CID 560917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).