5-methoxy-2,5,7-trimethyloct-3-yne

C12H22O — CID 167395451

IUPAC5-methoxy-2,5,7-trimethyloct-3-yne
SMILESCOC(C)(C#CC(C)C)CC(C)C
InChIInChI=1S/C12H22O/c1-10(2)7-8-12(5,13-6)9-11(3)4/h10-11H,9H2,1-6H3
InChIKeyUSHAJQYECIUZHZ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.10
Rot. Bonds3

About 5-methoxy-2,5,7-trimethyloct-3-yne

5-methoxy-2,5,7-trimethyloct-3-yne (PubChem CID 167395451) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 5-methoxy-2,5,7-trimethyloct-3-yne.

Molecular Properties

Compound Name5-methoxy-2,5,7-trimethyloct-3-yne
PubChem CID167395451
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name5-methoxy-2,5,7-trimethyloct-3-yne
SMILESCOC(C)(C#CC(C)C)CC(C)C
InChIInChI=1S/C12H22O/c1-10(2)7-8-12(5,13-6)9-11(3)4/h10-11H,9H2,1-6H3
InChIKeyUSHAJQYECIUZHZ-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-3-methylhept-1-yne
CID 12557021
3-Methoxy-3,5-dimethylhex-1-yne
CID 15215558
4,7-Dimethoxy-2,4,7,9-tetramethyldec-5-yne
CID 18739321
2-Methoxy-2,4-dimethylpentane
CID 19768864
1-Methoxy-3,5-dimethylhex-1-yn-3-ol
CID 21706436
2,4-Dimethyl-2-prop-2-ynoxypentane
CID 22952862
6-Methyl-6-(2-methylhept-5-yn-2-yloxy)hept-2-yne
CID 57254875
(6R)-2-methoxy-2,6,7-trimethyloct-3-yne
CID 58370645
CID 59975572
CID 59975572
CID 60003145
CID 60003145
2,5-Dimethyl-2,5-bis(2-methylpropyl)-3,4-didehydrofuran
CID 87433591
3-Methyl-1-(3-methylhex-1-ynoxy)hex-1-yne
CID 87529885

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2,5,7-trimethyloct-3-yne?
The IUPAC name of 5-methoxy-2,5,7-trimethyloct-3-yne (CID 167395451) is 5-methoxy-2,5,7-trimethyloct-3-yne.
What is the SMILES notation for 5-methoxy-2,5,7-trimethyloct-3-yne?
The canonical SMILES for 5-methoxy-2,5,7-trimethyloct-3-yne is COC(C)(C#CC(C)C)CC(C)C.
What is the InChIKey of 5-methoxy-2,5,7-trimethyloct-3-yne?
The InChIKey is USHAJQYECIUZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-10(2)7-8-12(5,13-6)9-11(3)4/h10-11H,9H2,1-6H3.
What are the key properties of 5-methoxy-2,5,7-trimethyloct-3-yne?
5-methoxy-2,5,7-trimethyloct-3-yne has a molecular weight of 182.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2,5,7-trimethyloct-3-yne is sourced from PubChem (CID 167395451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).