3-methoxy-3,7-dimethyloct-6-en-1-yne

C11H18O — CID 14614733

IUPAC3-methoxy-3,7-dimethyloct-6-en-1-yne
SMILESC#CC(C)(CCC=C(C)C)OC
InChIInChI=1S/C11H18O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3
InChIKeyUSRKRMAWZNCISU-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds4

About 3-methoxy-3,7-dimethyloct-6-en-1-yne

3-methoxy-3,7-dimethyloct-6-en-1-yne (PubChem CID 14614733) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-methoxy-3,7-dimethyloct-6-en-1-yne.

Molecular Properties

Compound Name3-methoxy-3,7-dimethyloct-6-en-1-yne
PubChem CID14614733
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-methoxy-3,7-dimethyloct-6-en-1-yne
SMILESC#CC(C)(CCC=C(C)C)OC
InChIInChI=1S/C11H18O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3
InChIKeyUSRKRMAWZNCISU-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
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

Dehydrolinalool
CID 62842
3,7,11-Trimethyldodeca-6,10-dien-1-yn-3-ol
CID 5365823
6-Nonen-1-yn-3-ol, 3,7-dimethyl-
CID 91133
Dehydronerolidol
CID 102805
Dehydrolinalool, (S)-
CID 1616117
Dehydrolinalool, (R)-
CID 1616118
(6Z)-3,7,11-Trimethyl-6,10-dodecadien-1-yn-3-ol
CID 6030434
3,7-Dimethyl-3-prop-2-enoxyoct-6-en-1-yne
CID 86253663
(6E)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
CID 101484673
(6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
CID 101484674
(3S,6Z)-3-methoxy-3,7,11-trimethyldodeca-6,10-dien-1-yne
CID 162398430
7-Methoxy-2,7-dimethyloct-2-ene
CID 12641401

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3,7-dimethyloct-6-en-1-yne?
The IUPAC name of 3-methoxy-3,7-dimethyloct-6-en-1-yne (CID 14614733) is 3-methoxy-3,7-dimethyloct-6-en-1-yne.
What is the SMILES notation for 3-methoxy-3,7-dimethyloct-6-en-1-yne?
The canonical SMILES for 3-methoxy-3,7-dimethyloct-6-en-1-yne is C#CC(C)(CCC=C(C)C)OC.
What is the InChIKey of 3-methoxy-3,7-dimethyloct-6-en-1-yne?
The InChIKey is USRKRMAWZNCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-6-11(4,12-5)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3.
What are the key properties of 3-methoxy-3,7-dimethyloct-6-en-1-yne?
3-methoxy-3,7-dimethyloct-6-en-1-yne has a molecular weight of 166.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3,7-dimethyloct-6-en-1-yne is sourced from PubChem (CID 14614733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).