2-(chloromethyl)-2-heptyloxirane

C10H19ClO — CID 86123992

IUPAC2-(chloromethyl)-2-heptyloxirane
SMILESCCCCCCCC1(CCl)CO1
InChIInChI=1S/C10H19ClO/c1-2-3-4-5-6-7-10(8-11)9-12-10/h2-9H2,1H3
InChIKeyPMHZDFULNYRIRX-UHFFFAOYSA-N
MW190.71 g/mol
LogP3.35
Rot. Bonds7

About 2-(chloromethyl)-2-heptyloxirane

2-(chloromethyl)-2-heptyloxirane (PubChem CID 86123992) has the molecular formula C10H19ClO and a molecular weight of 190.71 g/mol. Its IUPAC name is 2-(chloromethyl)-2-heptyloxirane.

Molecular Properties

Compound Name2-(chloromethyl)-2-heptyloxirane
PubChem CID86123992
Molecular FormulaC10H19ClO
Molecular Weight190.71 g/mol
Exact Mass190.11
IUPAC Name2-(chloromethyl)-2-heptyloxirane
SMILESCCCCCCCC1(CCl)CO1
InChIInChI=1S/C10H19ClO/c1-2-3-4-5-6-7-10(8-11)9-12-10/h2-9H2,1H3
InChIKeyPMHZDFULNYRIRX-UHFFFAOYSA-N
XLogP3.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.71
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-hexadecyl-2-tetradecyloxirane
CID 71421731
2-hexyl-2-propyloxirane
CID 139691135
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
2-octadecyl-2-(oxiran-2-ylmethoxymethyl)oxirane
CID 139720697
2,2-dibutyl-5,5-dipropyl-1,4-dioxane
CID 151505286
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144
2-icosyl-2-methyloxirane
CID 87753382
2,2-dibutyl-5,5-diethyl-1,4-dioxane
CID 151443761
2-octyloxiran-2-amine
CID 87096100
2-fluoro-2-hexyloxirane
CID 21452195

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2-heptyloxirane?
The IUPAC name of 2-(chloromethyl)-2-heptyloxirane (CID 86123992) is 2-(chloromethyl)-2-heptyloxirane.
What is the SMILES notation for 2-(chloromethyl)-2-heptyloxirane?
The canonical SMILES for 2-(chloromethyl)-2-heptyloxirane is CCCCCCCC1(CCl)CO1.
What is the InChIKey of 2-(chloromethyl)-2-heptyloxirane?
The InChIKey is PMHZDFULNYRIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClO/c1-2-3-4-5-6-7-10(8-11)9-12-10/h2-9H2,1H3.
What are the key properties of 2-(chloromethyl)-2-heptyloxirane?
2-(chloromethyl)-2-heptyloxirane has a molecular weight of 190.71 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2-heptyloxirane is sourced from PubChem (CID 86123992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).