1-deuterio-3-ethylhexa-1,4-diyne

C8H10 — CID 58820753

IUPAC1-deuterio-3-ethylhexa-1,4-diyne
SMILES[2H]C#CC(C#CC)CC
InChIInChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3/i2D
InChIKeyHJCCBDDGTDWQSM-VMNATFBRSA-N
MW107.17 g/mol
LogP1.67
Rot. Bonds1

About 1-deuterio-3-ethylhexa-1,4-diyne

1-deuterio-3-ethylhexa-1,4-diyne (PubChem CID 58820753) has the molecular formula C8H10 and a molecular weight of 107.17 g/mol. Its IUPAC name is 1-deuterio-3-ethylhexa-1,4-diyne.

Molecular Properties

Compound Name1-deuterio-3-ethylhexa-1,4-diyne
PubChem CID58820753
Molecular FormulaC8H10
Molecular Weight107.17 g/mol
Exact Mass107.08
IUPAC Name1-deuterio-3-ethylhexa-1,4-diyne
SMILES[2H]C#CC(C#CC)CC
InChIInChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3/i2D
InChIKeyHJCCBDDGTDWQSM-VMNATFBRSA-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 ≤ 500107.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-deuterio-3-ethylhexa-1,4-diyne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-ethylhexa-1,4-diyne?
The IUPAC name of 1-deuterio-3-ethylhexa-1,4-diyne (CID 58820753) is 1-deuterio-3-ethylhexa-1,4-diyne.
What is the SMILES notation for 1-deuterio-3-ethylhexa-1,4-diyne?
The canonical SMILES for 1-deuterio-3-ethylhexa-1,4-diyne is [2H]C#CC(C#CC)CC.
What is the InChIKey of 1-deuterio-3-ethylhexa-1,4-diyne?
The InChIKey is HJCCBDDGTDWQSM-VMNATFBRSA-N. The full InChI is InChI=1S/C8H10/c1-4-7-8(5-2)6-3/h2,8H,6H2,1,3H3/i2D.
What are the key properties of 1-deuterio-3-ethylhexa-1,4-diyne?
1-deuterio-3-ethylhexa-1,4-diyne has a molecular weight of 107.17 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 1-deuterio-3-ethylhexa-1,4-diyne is sourced from PubChem (CID 58820753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).