2-heptyl-2,3,3-trimethyloxirane

C12H24O — CID 19373807

IUPAC2-heptyl-2,3,3-trimethyloxirane
SMILESCCCCCCCC1(C)OC1(C)C
InChIInChI=1S/C12H24O/c1-5-6-7-8-9-10-12(4)11(2,3)13-12/h5-10H2,1-4H3
InChIKeyXVNCTSMJJQQMEO-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.91
Rot. Bonds6

About 2-heptyl-2,3,3-trimethyloxirane

2-heptyl-2,3,3-trimethyloxirane (PubChem CID 19373807) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 2-heptyl-2,3,3-trimethyloxirane.

Molecular Properties

Compound Name2-heptyl-2,3,3-trimethyloxirane
PubChem CID19373807
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name2-heptyl-2,3,3-trimethyloxirane
SMILESCCCCCCCC1(C)OC1(C)C
InChIInChI=1S/C12H24O/c1-5-6-7-8-9-10-12(4)11(2,3)13-12/h5-10H2,1-4H3
InChIKeyXVNCTSMJJQQMEO-UHFFFAOYSA-N
XLogP3.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.91
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'}

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Related Compounds

azanium;2,2,3-trimethyl-3-octadecyloxirane;chloride
CID 160540589
2,2,3,3,4-pentamethyl-4-[6-(2,3,3,4,4-pentamethyloxetan-2-yl)hexyl]oxetane
CID 59672090
(3-docosyl-2-ethyl-3-methyloxiran-2-yl)azanium chloride
CID 141357759
(3,3-dimethyl-2-undecyloxiran-2-yl)azanium bromide
CID 141364234
4,5,8,9-tetraheptyl-4,5,8,9-tetramethyl-1,3,6,7,2-tetraoxathionane
CID 166754801
2-dodecyl-2,6,6-trimethyloxane
CID 134843954
3-hexyl-2,2,5,5-tetramethyloxolan-3-ol
CID 79928233
2-hexadecyl-2-methyloxirane
CID 87444144
2-methyl-2-nonadecyloxirane
CID 87754306
2-icosyl-2-methyloxirane
CID 87753382
acetylene;heptane;hexane
CID 173326274
3-methyl-3-octyloxetane
CID 162658167

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2,3,3-trimethyloxirane?
The IUPAC name of 2-heptyl-2,3,3-trimethyloxirane (CID 19373807) is 2-heptyl-2,3,3-trimethyloxirane.
What is the SMILES notation for 2-heptyl-2,3,3-trimethyloxirane?
The canonical SMILES for 2-heptyl-2,3,3-trimethyloxirane is CCCCCCCC1(C)OC1(C)C.
What is the InChIKey of 2-heptyl-2,3,3-trimethyloxirane?
The InChIKey is XVNCTSMJJQQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O/c1-5-6-7-8-9-10-12(4)11(2,3)13-12/h5-10H2,1-4H3.
What are the key properties of 2-heptyl-2,3,3-trimethyloxirane?
2-heptyl-2,3,3-trimethyloxirane has a molecular weight of 184.32 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2,3,3-trimethyloxirane is sourced from PubChem (CID 19373807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).