7-methoxy-2-methylhept-1-en-3,6-diyne

C9H10O — CID 12564143

IUPAC7-methoxy-2-methylhept-1-en-3,6-diyne
SMILESC=C(C)C#CCC#COC
InChIInChI=1S/C9H10O/c1-9(2)7-5-4-6-8-10-3/h1,4H2,2-3H3
InChIKeyFQJVGDOPJQVZRL-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.56
Rot. Bonds

About 7-methoxy-2-methylhept-1-en-3,6-diyne

7-methoxy-2-methylhept-1-en-3,6-diyne (PubChem CID 12564143) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 7-methoxy-2-methylhept-1-en-3,6-diyne.

Molecular Properties

Compound Name7-methoxy-2-methylhept-1-en-3,6-diyne
PubChem CID12564143
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name7-methoxy-2-methylhept-1-en-3,6-diyne
SMILESC=C(C)C#CCC#COC
InChIInChI=1S/C9H10O/c1-9(2)7-5-4-6-8-10-3/h1,4H2,2-3H3
InChIKeyFQJVGDOPJQVZRL-UHFFFAOYSA-N
XLogP1.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-methoxy-2-methylhept-1-en-3,6-diyne?
The IUPAC name of 7-methoxy-2-methylhept-1-en-3,6-diyne (CID 12564143) is 7-methoxy-2-methylhept-1-en-3,6-diyne.
What is the SMILES notation for 7-methoxy-2-methylhept-1-en-3,6-diyne?
The canonical SMILES for 7-methoxy-2-methylhept-1-en-3,6-diyne is C=C(C)C#CCC#COC.
What is the InChIKey of 7-methoxy-2-methylhept-1-en-3,6-diyne?
The InChIKey is FQJVGDOPJQVZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-9(2)7-5-4-6-8-10-3/h1,4H2,2-3H3.
What are the key properties of 7-methoxy-2-methylhept-1-en-3,6-diyne?
7-methoxy-2-methylhept-1-en-3,6-diyne has a molecular weight of 134.18 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methylhept-1-en-3,6-diyne is sourced from PubChem (CID 12564143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).