6,7-diethoxyhepta-2,4-diyne

C11H16O2 — CID 20750785

IUPAC6,7-diethoxyhepta-2,4-diyne
SMILESCC#CC#CC(COCC)OCC
InChIInChI=1S/C11H16O2/c1-4-7-8-9-11(13-6-3)10-12-5-2/h11H,5-6,10H2,1-3H3
InChIKeyDXCPDUYSAPSLRQ-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.45
Rot. Bonds5

About 6,7-diethoxyhepta-2,4-diyne

6,7-diethoxyhepta-2,4-diyne (PubChem CID 20750785) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6,7-diethoxyhepta-2,4-diyne.

Molecular Properties

Compound Name6,7-diethoxyhepta-2,4-diyne
PubChem CID20750785
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6,7-diethoxyhepta-2,4-diyne
SMILESCC#CC#CC(COCC)OCC
InChIInChI=1S/C11H16O2/c1-4-7-8-9-11(13-6-3)10-12-5-2/h11H,5-6,10H2,1-3H3
InChIKeyDXCPDUYSAPSLRQ-UHFFFAOYSA-N
XLogP1.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 6,7-diethoxyhepta-2,4-diyne?
The IUPAC name of 6,7-diethoxyhepta-2,4-diyne (CID 20750785) is 6,7-diethoxyhepta-2,4-diyne.
What is the SMILES notation for 6,7-diethoxyhepta-2,4-diyne?
The canonical SMILES for 6,7-diethoxyhepta-2,4-diyne is CC#CC#CC(COCC)OCC.
What is the InChIKey of 6,7-diethoxyhepta-2,4-diyne?
The InChIKey is DXCPDUYSAPSLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-7-8-9-11(13-6-3)10-12-5-2/h11H,5-6,10H2,1-3H3.
What are the key properties of 6,7-diethoxyhepta-2,4-diyne?
6,7-diethoxyhepta-2,4-diyne has a molecular weight of 180.25 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxyhepta-2,4-diyne is sourced from PubChem (CID 20750785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).