3-ethoxy-3,4-dimethylhept-1-yne

C11H20O — CID 566237

IUPAC3-ethoxy-3,4-dimethylhept-1-yne
SMILESC#CC(C)(OCC)C(C)CCC
InChIInChI=1S/C11H20O/c1-6-9-10(4)11(5,7-2)12-8-3/h2,10H,6,8-9H2,1,3-5H3
InChIKeyHQJZAFOPURDJKN-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.85
Rot. Bonds5

About 3-ethoxy-3,4-dimethylhept-1-yne

3-ethoxy-3,4-dimethylhept-1-yne (PubChem CID 566237) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-ethoxy-3,4-dimethylhept-1-yne.

Molecular Properties

Compound Name3-ethoxy-3,4-dimethylhept-1-yne
PubChem CID566237
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-ethoxy-3,4-dimethylhept-1-yne
SMILESC#CC(C)(OCC)C(C)CCC
InChIInChI=1S/C11H20O/c1-6-9-10(4)11(5,7-2)12-8-3/h2,10H,6,8-9H2,1,3-5H3
InChIKeyHQJZAFOPURDJKN-UHFFFAOYSA-N
XLogP2.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.85
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

2,2-Dimethyl-4-(prop-2-yn-1-yl)oxane
CID 177798328
n-Propyl-iso-propylather
CID 129637830
3-Ethynyl-2,2-di(propan-2-yl)oxirane
CID 134927850
1-Hexyne, 3-ethoxy-3,4-dimethyl-
CID 550222
3-Methoxy-3,4-dimethyl-1-heptyne
CID 557785
3-Methoxy-3-methylhept-1-yne
CID 12557021
5-Methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 14554425
3-Ethoxy-3,5,7-trimethyloct-1-yne
CID 20345231
4-Methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 20430987
(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
CID 22821242
2,4-Dimethyl-2-prop-2-ynoxypentane
CID 22952862
3-(2-Methoxyethyl)hex-1-yne
CID 57096841

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3,4-dimethylhept-1-yne?
The IUPAC name of 3-ethoxy-3,4-dimethylhept-1-yne (CID 566237) is 3-ethoxy-3,4-dimethylhept-1-yne.
What is the SMILES notation for 3-ethoxy-3,4-dimethylhept-1-yne?
The canonical SMILES for 3-ethoxy-3,4-dimethylhept-1-yne is C#CC(C)(OCC)C(C)CCC.
What is the InChIKey of 3-ethoxy-3,4-dimethylhept-1-yne?
The InChIKey is HQJZAFOPURDJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-6-9-10(4)11(5,7-2)12-8-3/h2,10H,6,8-9H2,1,3-5H3.
What are the key properties of 3-ethoxy-3,4-dimethylhept-1-yne?
3-ethoxy-3,4-dimethylhept-1-yne has a molecular weight of 168.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3,4-dimethylhept-1-yne is sourced from PubChem (CID 566237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).