4-methylhept-1-yne

C8H14 — CID 529266

IUPAC4-methylhept-1-yne
SMILESC#CCC(C)CCC
InChIInChI=1S/C8H14/c1-4-6-8(3)7-5-2/h1,8H,5-7H2,2-3H3
InChIKeyNAEDVTISSJCXKF-UHFFFAOYSA-N
MW110.20 g/mol
LogP2.45
Rot. Bonds3

About 4-methylhept-1-yne

4-methylhept-1-yne (PubChem CID 529266) has the molecular formula C8H14 and a molecular weight of 110.20 g/mol. Its IUPAC name is 4-methylhept-1-yne.

Molecular Properties

Compound Name4-methylhept-1-yne
PubChem CID529266
Molecular FormulaC8H14
Molecular Weight110.20 g/mol
Exact Mass110.11
IUPAC Name4-methylhept-1-yne
SMILESC#CCC(C)CCC
InChIInChI=1S/C8H14/c1-4-6-8(3)7-5-2/h1,8H,5-7H2,2-3H3
InChIKeyNAEDVTISSJCXKF-UHFFFAOYSA-N
XLogP2.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.20
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-methylhept-1-yne 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 4-methylhept-1-yne?
The IUPAC name of 4-methylhept-1-yne (CID 529266) is 4-methylhept-1-yne.
What is the SMILES notation for 4-methylhept-1-yne?
The canonical SMILES for 4-methylhept-1-yne is C#CCC(C)CCC.
What is the InChIKey of 4-methylhept-1-yne?
The InChIKey is NAEDVTISSJCXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h1,8H,5-7H2,2-3H3.
What are the key properties of 4-methylhept-1-yne?
4-methylhept-1-yne has a molecular weight of 110.20 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhept-1-yne is sourced from PubChem (CID 529266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).