2-methyl-2-oct-6-ynyloxirane

C11H18O — CID 85157065

IUPAC2-methyl-2-oct-6-ynyloxirane
SMILESCC#CCCCCCC1(C)CO1
InChIInChI=1S/C11H18O/c1-3-4-5-6-7-8-9-11(2)10-12-11/h5-10H2,1-2H3
InChIKeyKEXITDLXMKKWQP-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.75
Rot. Bonds5

About 2-methyl-2-oct-6-ynyloxirane

2-methyl-2-oct-6-ynyloxirane (PubChem CID 85157065) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-methyl-2-oct-6-ynyloxirane.

Molecular Properties

Compound Name2-methyl-2-oct-6-ynyloxirane
PubChem CID85157065
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-methyl-2-oct-6-ynyloxirane
SMILESCC#CCCCCCC1(C)CO1
InChIInChI=1S/C11H18O/c1-3-4-5-6-7-8-9-11(2)10-12-11/h5-10H2,1-2H3
InChIKeyKEXITDLXMKKWQP-UHFFFAOYSA-N
XLogP2.75
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.75
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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Related Compounds

2-methyl-2-[10-(2-methyloxiran-2-yl)decyl]oxirane
CID 59339950
undeca-2,9-diyne
CID 13351096
2-icosyl-2-methyloxirane
CID 87753382
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
2-methyl-2-pentyloxirane
CID 559073
(2S)-2-(3-bromopropyl)-2-methyloxirane
CID 102064585
2-methyl-2-nonadecyloxirane;phosphoric acid
CID 87754305
17-methyloctadec-2-yne
CID 123546762
2-methyl-2-octadecyl-1,4-dioxane
CID 150538207
16-methyloctadec-2-yne
CID 166512411
trimethoxy-[3-(2-methyloxiran-2-yl)propyl]silane
CID 141163701

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-oct-6-ynyloxirane?
The IUPAC name of 2-methyl-2-oct-6-ynyloxirane (CID 85157065) is 2-methyl-2-oct-6-ynyloxirane.
What is the SMILES notation for 2-methyl-2-oct-6-ynyloxirane?
The canonical SMILES for 2-methyl-2-oct-6-ynyloxirane is CC#CCCCCCC1(C)CO1.
What is the InChIKey of 2-methyl-2-oct-6-ynyloxirane?
The InChIKey is KEXITDLXMKKWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-4-5-6-7-8-9-11(2)10-12-11/h5-10H2,1-2H3.
What are the key properties of 2-methyl-2-oct-6-ynyloxirane?
2-methyl-2-oct-6-ynyloxirane has a molecular weight of 166.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-oct-6-ynyloxirane is sourced from PubChem (CID 85157065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).