6-methoxy-6-methylhept-1-en-4-yne

C9H14O — CID 12576993

IUPAC6-methoxy-6-methylhept-1-en-4-yne
SMILESC=CCC#CC(C)(C)OC
InChIInChI=1S/C9H14O/c1-5-6-7-8-9(2,3)10-4/h5H,1,6H2,2-4H3
InChIKeyBLYWNHYVEKYEPG-UHFFFAOYSA-N
MW138.21 g/mol
LogP1.99
Rot. Bonds2

About 6-methoxy-6-methylhept-1-en-4-yne

6-methoxy-6-methylhept-1-en-4-yne (PubChem CID 12576993) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 6-methoxy-6-methylhept-1-en-4-yne.

Molecular Properties

Compound Name6-methoxy-6-methylhept-1-en-4-yne
PubChem CID12576993
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name6-methoxy-6-methylhept-1-en-4-yne
SMILESC=CCC#CC(C)(C)OC
InChIInChI=1S/C9H14O/c1-5-6-7-8-9(2,3)10-4/h5H,1,6H2,2-4H3
InChIKeyBLYWNHYVEKYEPG-UHFFFAOYSA-N
XLogP1.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Related Compounds

2-Methyl-6-hepten-3-yn-2-ol
CID 12228205
1-Hexen-3-yne, 5-methoxy-5-methyl-
CID 12273804
3-Chloro-6-methoxy-6-methylhept-1-en-4-yne
CID 19827328
5-Methoxypent-1-en-4-yne
CID 12564140
6-Methoxy-6-methylhepta-1,2-dien-4-yne
CID 23272832
7-Methoxy-3,7-dimethyloct-1-en-5-yne
CID 121218317

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-6-methylhept-1-en-4-yne?
The IUPAC name of 6-methoxy-6-methylhept-1-en-4-yne (CID 12576993) is 6-methoxy-6-methylhept-1-en-4-yne.
What is the SMILES notation for 6-methoxy-6-methylhept-1-en-4-yne?
The canonical SMILES for 6-methoxy-6-methylhept-1-en-4-yne is C=CCC#CC(C)(C)OC.
What is the InChIKey of 6-methoxy-6-methylhept-1-en-4-yne?
The InChIKey is BLYWNHYVEKYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-5-6-7-8-9(2,3)10-4/h5H,1,6H2,2-4H3.
What are the key properties of 6-methoxy-6-methylhept-1-en-4-yne?
6-methoxy-6-methylhept-1-en-4-yne has a molecular weight of 138.21 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-methylhept-1-en-4-yne is sourced from PubChem (CID 12576993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).