6-methoxy-6-methylhepta-1,2-dien-4-yne

C9H12O — CID 23272832

IUPAC6-methoxy-6-methylhepta-1,2-dien-4-yne
SMILESC=C=CC#CC(C)(C)OC
InChIInChI=1S/C9H12O/c1-5-6-7-8-9(2,3)10-4/h6H,1H2,2-4H3
InChIKeyAKIJKVNOLNQGFF-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.76
Rot. Bonds1

About 6-methoxy-6-methylhepta-1,2-dien-4-yne

6-methoxy-6-methylhepta-1,2-dien-4-yne (PubChem CID 23272832) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 6-methoxy-6-methylhepta-1,2-dien-4-yne.

Molecular Properties

Compound Name6-methoxy-6-methylhepta-1,2-dien-4-yne
PubChem CID23272832
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name6-methoxy-6-methylhepta-1,2-dien-4-yne
SMILESC=C=CC#CC(C)(C)OC
InChIInChI=1S/C9H12O/c1-5-6-7-8-9(2,3)10-4/h6H,1H2,2-4H3
InChIKeyAKIJKVNOLNQGFF-UHFFFAOYSA-N
XLogP1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.76
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 6-methoxy-6-methylhepta-1,2-dien-4-yne?
The IUPAC name of 6-methoxy-6-methylhepta-1,2-dien-4-yne (CID 23272832) is 6-methoxy-6-methylhepta-1,2-dien-4-yne.
What is the SMILES notation for 6-methoxy-6-methylhepta-1,2-dien-4-yne?
The canonical SMILES for 6-methoxy-6-methylhepta-1,2-dien-4-yne is C=C=CC#CC(C)(C)OC.
What is the InChIKey of 6-methoxy-6-methylhepta-1,2-dien-4-yne?
The InChIKey is AKIJKVNOLNQGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-5-6-7-8-9(2,3)10-4/h6H,1H2,2-4H3.
What are the key properties of 6-methoxy-6-methylhepta-1,2-dien-4-yne?
6-methoxy-6-methylhepta-1,2-dien-4-yne has a molecular weight of 136.19 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-methylhepta-1,2-dien-4-yne is sourced from PubChem (CID 23272832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).