1,1-diethoxy-4,4-difluorotridec-2-yne

C17H30F2O2 — CID 71605813

IUPAC1,1-diethoxy-4,4-difluorotridec-2-yne
SMILESCCCCCCCCCC(F)(F)C#CC(OCC)OCC
InChIInChI=1S/C17H30F2O2/c1-4-7-8-9-10-11-12-14-17(18,19)15-13-16(20-5-2)21-6-3/h16H,4-12,14H2,1-3H3
InChIKeyUGJPMMWRARWHGJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP5.16
Rot. Bonds12

About 1,1-diethoxy-4,4-difluorotridec-2-yne

1,1-diethoxy-4,4-difluorotridec-2-yne (PubChem CID 71605813) has the molecular formula C17H30F2O2 and a molecular weight of 304.42 g/mol. Its IUPAC name is 1,1-diethoxy-4,4-difluorotridec-2-yne.

Molecular Properties

Compound Name1,1-diethoxy-4,4-difluorotridec-2-yne
PubChem CID71605813
Molecular FormulaC17H30F2O2
Molecular Weight304.42 g/mol
Exact Mass304.22
IUPAC Name1,1-diethoxy-4,4-difluorotridec-2-yne
SMILESCCCCCCCCCC(F)(F)C#CC(OCC)OCC
InChIInChI=1S/C17H30F2O2/c1-4-7-8-9-10-11-12-14-17(18,19)15-13-16(20-5-2)21-6-3/h16H,4-12,14H2,1-3H3
InChIKeyUGJPMMWRARWHGJ-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 15003163
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2,2-diethoxynonane
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CID 22951834
1,1,1,2,2-pentafluorononadecane
CID 98452406
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CID 176907960

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxy-4,4-difluorotridec-2-yne?
The IUPAC name of 1,1-diethoxy-4,4-difluorotridec-2-yne (CID 71605813) is 1,1-diethoxy-4,4-difluorotridec-2-yne.
What is the SMILES notation for 1,1-diethoxy-4,4-difluorotridec-2-yne?
The canonical SMILES for 1,1-diethoxy-4,4-difluorotridec-2-yne is CCCCCCCCCC(F)(F)C#CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-4,4-difluorotridec-2-yne?
The InChIKey is UGJPMMWRARWHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O2/c1-4-7-8-9-10-11-12-14-17(18,19)15-13-16(20-5-2)21-6-3/h16H,4-12,14H2,1-3H3.
What are the key properties of 1,1-diethoxy-4,4-difluorotridec-2-yne?
1,1-diethoxy-4,4-difluorotridec-2-yne has a molecular weight of 304.42 g/mol, XLogP of 5.16, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-4,4-difluorotridec-2-yne is sourced from PubChem (CID 71605813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).