(E)-7-methoxy-5-methylhept-5-en-1-yne

C9H14O — CID 135021444

IUPAC(E)-7-methoxy-5-methylhept-5-en-1-yne
SMILESC#CCC/C(C)=C/COC
InChIInChI=1S/C9H14O/c1-4-5-6-9(2)7-8-10-3/h1,7H,5-6,8H2,2-3H3/b9-7+
InChIKeyRQJJTOAMJSGBHS-VQHVLOKHSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds4

About (E)-7-methoxy-5-methylhept-5-en-1-yne

(E)-7-methoxy-5-methylhept-5-en-1-yne (PubChem CID 135021444) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (E)-7-methoxy-5-methylhept-5-en-1-yne.

Molecular Properties

Compound Name(E)-7-methoxy-5-methylhept-5-en-1-yne
PubChem CID135021444
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(E)-7-methoxy-5-methylhept-5-en-1-yne
SMILESC#CCC/C(C)=C/COC
InChIInChI=1S/C9H14O/c1-4-5-6-9(2)7-8-10-3/h1,7H,5-6,8H2,2-3H3/b9-7+
InChIKeyRQJJTOAMJSGBHS-VQHVLOKHSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-7-methoxy-5-methylhept-5-en-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 (E)-7-methoxy-5-methylhept-5-en-1-yne?
The IUPAC name of (E)-7-methoxy-5-methylhept-5-en-1-yne (CID 135021444) is (E)-7-methoxy-5-methylhept-5-en-1-yne.
What is the SMILES notation for (E)-7-methoxy-5-methylhept-5-en-1-yne?
The canonical SMILES for (E)-7-methoxy-5-methylhept-5-en-1-yne is C#CCC/C(C)=C/COC.
What is the InChIKey of (E)-7-methoxy-5-methylhept-5-en-1-yne?
The InChIKey is RQJJTOAMJSGBHS-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H14O/c1-4-5-6-9(2)7-8-10-3/h1,7H,5-6,8H2,2-3H3/b9-7+.
What are the key properties of (E)-7-methoxy-5-methylhept-5-en-1-yne?
(E)-7-methoxy-5-methylhept-5-en-1-yne has a molecular weight of 138.21 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-methoxy-5-methylhept-5-en-1-yne is sourced from PubChem (CID 135021444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).