2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane

C16H28O — CID 102174840

IUPAC2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane
SMILESCCCCCCC#CC(C)CCC1OC1(C)C
InChIInChI=1S/C16H28O/c1-5-6-7-8-9-10-11-14(2)12-13-15-16(3,4)17-15/h14-15H,5-9,12-13H2,1-4H3
InChIKeyYKHOFQMZIYOQLI-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.55
Rot. Bonds7

About 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane

2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane (PubChem CID 102174840) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane
PubChem CID102174840
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane
SMILESCCCCCCC#CC(C)CCC1OC1(C)C
InChIInChI=1S/C16H28O/c1-5-6-7-8-9-10-11-14(2)12-13-15-16(3,4)17-15/h14-15H,5-9,12-13H2,1-4H3
InChIKeyYKHOFQMZIYOQLI-UHFFFAOYSA-N
XLogP4.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane?
The IUPAC name of 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane (CID 102174840) is 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane.
What is the SMILES notation for 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane?
The canonical SMILES for 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane is CCCCCCC#CC(C)CCC1OC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane?
The InChIKey is YKHOFQMZIYOQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-5-6-7-8-9-10-11-14(2)12-13-15-16(3,4)17-15/h14-15H,5-9,12-13H2,1-4H3.
What are the key properties of 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane?
2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane has a molecular weight of 236.40 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-methylundec-4-ynyl)oxirane is sourced from PubChem (CID 102174840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).