3-ethoxy-3,4-dimethyldodec-1-yne

C16H30O — CID 152664305

IUPAC3-ethoxy-3,4-dimethyldodec-1-yne
SMILESC#CC(C)(OCC)C(C)CCCCCCCC
InChIInChI=1S/C16H30O/c1-6-9-10-11-12-13-14-15(4)16(5,7-2)17-8-3/h2,15H,6,8-14H2,1,3-5H3
InChIKeyZKEOEWNLHXQGQG-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.80
Rot. Bonds10

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

3-ethoxy-3,4-dimethyldodec-1-yne (PubChem CID 152664305) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 3-ethoxy-3,4-dimethyldodec-1-yne.

Molecular Properties

Compound Name3-ethoxy-3,4-dimethyldodec-1-yne
PubChem CID152664305
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name3-ethoxy-3,4-dimethyldodec-1-yne
SMILESC#CC(C)(OCC)C(C)CCCCCCCC
InChIInChI=1S/C16H30O/c1-6-9-10-11-12-13-14-15(4)16(5,7-2)17-8-3/h2,15H,6,8-14H2,1,3-5H3
InChIKeyZKEOEWNLHXQGQG-UHFFFAOYSA-N
XLogP4.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3-trimethylundecane
CID 21285055
benzene;1,1,1-triethoxy-2-methyldecane
CID 159401472
1,1,1-tributoxy-2-methyldecane;1,1,1-triethoxy-2-methyldecane
CID 159703510
2-(2,3-dimethyldecan-2-yloxy)-2,3-dimethyldecane
CID 18444100
2-methoxy-2,3-dimethylundecane
CID 150941081
6-methyldodec-1-yne
CID 123369200
2-iodo-2,3-dimethylnonane
CID 157257011
2-chloro-2,3-dimethyltridecane
CID 87222996
2-chloro-2,3-dimethylnonane
CID 87897655
2,3-dimethylhexadecan-2-amine
CID 87479269
2,3,3,4-tetramethylnonadecane
CID 174953704
2,3-dimethylnonadecan-2-ylsilane
CID 175060938

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3,4-dimethyldodec-1-yne?
The IUPAC name of 3-ethoxy-3,4-dimethyldodec-1-yne (CID 152664305) is 3-ethoxy-3,4-dimethyldodec-1-yne.
What is the SMILES notation for 3-ethoxy-3,4-dimethyldodec-1-yne?
The canonical SMILES for 3-ethoxy-3,4-dimethyldodec-1-yne is C#CC(C)(OCC)C(C)CCCCCCCC.
What is the InChIKey of 3-ethoxy-3,4-dimethyldodec-1-yne?
The InChIKey is ZKEOEWNLHXQGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-6-9-10-11-12-13-14-15(4)16(5,7-2)17-8-3/h2,15H,6,8-14H2,1,3-5H3.
What are the key properties of 3-ethoxy-3,4-dimethyldodec-1-yne?
3-ethoxy-3,4-dimethyldodec-1-yne has a molecular weight of 238.41 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3,4-dimethyldodec-1-yne is sourced from PubChem (CID 152664305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).