5-methoxy-6-methylhept-3-yne

C9H16O — CID 160743757

IUPAC5-methoxy-6-methylhept-3-yne
SMILESCCC#CC(OC)C(C)C
InChIInChI=1S/C9H16O/c1-5-6-7-9(10-4)8(2)3/h8-9H,5H2,1-4H3
InChIKeyJWIYBRFNHDDBEV-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.07
Rot. Bonds2

About 5-methoxy-6-methylhept-3-yne

5-methoxy-6-methylhept-3-yne (PubChem CID 160743757) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 5-methoxy-6-methylhept-3-yne.

Molecular Properties

Compound Name5-methoxy-6-methylhept-3-yne
PubChem CID160743757
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name5-methoxy-6-methylhept-3-yne
SMILESCCC#CC(OC)C(C)C
InChIInChI=1S/C9H16O/c1-5-6-7-9(10-4)8(2)3/h8-9H,5H2,1-4H3
InChIKeyJWIYBRFNHDDBEV-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-methoxy-6-methylhept-3-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 5-methoxy-6-methylhept-3-yne?
The IUPAC name of 5-methoxy-6-methylhept-3-yne (CID 160743757) is 5-methoxy-6-methylhept-3-yne.
What is the SMILES notation for 5-methoxy-6-methylhept-3-yne?
The canonical SMILES for 5-methoxy-6-methylhept-3-yne is CCC#CC(OC)C(C)C.
What is the InChIKey of 5-methoxy-6-methylhept-3-yne?
The InChIKey is JWIYBRFNHDDBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-5-6-7-9(10-4)8(2)3/h8-9H,5H2,1-4H3.
What are the key properties of 5-methoxy-6-methylhept-3-yne?
5-methoxy-6-methylhept-3-yne has a molecular weight of 140.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-methylhept-3-yne is sourced from PubChem (CID 160743757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).