1-(3,3-diethoxyprop-1-ynyl)cyclohexene

C13H20O2 — CID 13244494

IUPAC1-(3,3-diethoxyprop-1-ynyl)cyclohexene
SMILESCCOC(C#CC1=CCCCC1)OCC
InChIInChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h8,13H,3-7,9H2,1-2H3
InChIKeyIHBONUQDYNVIBL-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds4

About 1-(3,3-diethoxyprop-1-ynyl)cyclohexene

1-(3,3-diethoxyprop-1-ynyl)cyclohexene (PubChem CID 13244494) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3,3-diethoxyprop-1-ynyl)cyclohexene.

Molecular Properties

Compound Name1-(3,3-diethoxyprop-1-ynyl)cyclohexene
PubChem CID13244494
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name1-(3,3-diethoxyprop-1-ynyl)cyclohexene
SMILESCCOC(C#CC1=CCCCC1)OCC
InChIInChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h8,13H,3-7,9H2,1-2H3
InChIKeyIHBONUQDYNVIBL-UHFFFAOYSA-N
XLogP2.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)cyclohexene?
The IUPAC name of 1-(3,3-diethoxyprop-1-ynyl)cyclohexene (CID 13244494) is 1-(3,3-diethoxyprop-1-ynyl)cyclohexene.
What is the SMILES notation for 1-(3,3-diethoxyprop-1-ynyl)cyclohexene?
The canonical SMILES for 1-(3,3-diethoxyprop-1-ynyl)cyclohexene is CCOC(C#CC1=CCCCC1)OCC.
What is the InChIKey of 1-(3,3-diethoxyprop-1-ynyl)cyclohexene?
The InChIKey is IHBONUQDYNVIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-14-13(15-4-2)11-10-12-8-6-5-7-9-12/h8,13H,3-7,9H2,1-2H3.
What are the key properties of 1-(3,3-diethoxyprop-1-ynyl)cyclohexene?
1-(3,3-diethoxyprop-1-ynyl)cyclohexene has a molecular weight of 208.30 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxyprop-1-ynyl)cyclohexene is sourced from PubChem (CID 13244494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).