4,4-dipropylhepta-1,6-diyne

C13H20 — CID 20765094

IUPAC4,4-dipropylhepta-1,6-diyne
SMILESC#CCC(CC#C)(CCC)CCC
InChIInChI=1S/C13H20/c1-5-9-13(10-6-2,11-7-3)12-8-4/h1-2H,7-12H2,3-4H3
InChIKeyUBGBKHOEIXJBAC-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.62
Rot. Bonds6

About 4,4-dipropylhepta-1,6-diyne

4,4-dipropylhepta-1,6-diyne (PubChem CID 20765094) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 4,4-dipropylhepta-1,6-diyne.

Molecular Properties

Compound Name4,4-dipropylhepta-1,6-diyne
PubChem CID20765094
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name4,4-dipropylhepta-1,6-diyne
SMILESC#CCC(CC#C)(CCC)CCC
InChIInChI=1S/C13H20/c1-5-9-13(10-6-2,11-7-3)12-8-4/h1-2H,7-12H2,3-4H3
InChIKeyUBGBKHOEIXJBAC-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 4,4-dipropylhepta-1,6-diyne?
The IUPAC name of 4,4-dipropylhepta-1,6-diyne (CID 20765094) is 4,4-dipropylhepta-1,6-diyne.
What is the SMILES notation for 4,4-dipropylhepta-1,6-diyne?
The canonical SMILES for 4,4-dipropylhepta-1,6-diyne is C#CCC(CC#C)(CCC)CCC.
What is the InChIKey of 4,4-dipropylhepta-1,6-diyne?
The InChIKey is UBGBKHOEIXJBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-5-9-13(10-6-2,11-7-3)12-8-4/h1-2H,7-12H2,3-4H3.
What are the key properties of 4,4-dipropylhepta-1,6-diyne?
4,4-dipropylhepta-1,6-diyne has a molecular weight of 176.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dipropylhepta-1,6-diyne is sourced from PubChem (CID 20765094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).