4-methylhepta-1,5-diyne

C8H10 — CID 91178010

IUPAC4-methylhepta-1,5-diyne
SMILESC#CCC(C)C#CC
InChIInChI=1S/C8H10/c1-4-6-8(3)7-5-2/h1,8H,6H2,2-3H3
InChIKeyVHIGZQOTPYKUIC-UHFFFAOYSA-N
MW106.17 g/mol
LogP1.67
Rot. Bonds1

About 4-methylhepta-1,5-diyne

4-methylhepta-1,5-diyne (PubChem CID 91178010) has the molecular formula C8H10 and a molecular weight of 106.17 g/mol. Its IUPAC name is 4-methylhepta-1,5-diyne.

Molecular Properties

Compound Name4-methylhepta-1,5-diyne
PubChem CID91178010
Molecular FormulaC8H10
Molecular Weight106.17 g/mol
Exact Mass106.08
IUPAC Name4-methylhepta-1,5-diyne
SMILESC#CCC(C)C#CC
InChIInChI=1S/C8H10/c1-4-6-8(3)7-5-2/h1,8H,6H2,2-3H3
InChIKeyVHIGZQOTPYKUIC-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.17
LogP ≤ 51.67
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-methylhepta-1,5-diyne?
The IUPAC name of 4-methylhepta-1,5-diyne (CID 91178010) is 4-methylhepta-1,5-diyne.
What is the SMILES notation for 4-methylhepta-1,5-diyne?
The canonical SMILES for 4-methylhepta-1,5-diyne is C#CCC(C)C#CC.
What is the InChIKey of 4-methylhepta-1,5-diyne?
The InChIKey is VHIGZQOTPYKUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10/c1-4-6-8(3)7-5-2/h1,8H,6H2,2-3H3.
What are the key properties of 4-methylhepta-1,5-diyne?
4-methylhepta-1,5-diyne has a molecular weight of 106.17 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhepta-1,5-diyne is sourced from PubChem (CID 91178010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).