2-hexyloxirane-2-carboxylate

C9H15O3- — CID 18406129

IUPAC2-hexyloxirane-2-carboxylate
SMILESCCCCCCC1(C(=O)[O-])CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-9(7-12-9)8(10)11/h2-7H2,1H3,(H,10,11)/p-1
InChIKeyHEAIJJQPCWIYBA-UHFFFAOYSA-M
MW171.22 g/mol
LogP0.48
Rot. Bonds6

About 2-hexyloxirane-2-carboxylate

2-hexyloxirane-2-carboxylate (PubChem CID 18406129) has the molecular formula C9H15O3- and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-hexyloxirane-2-carboxylate.

Molecular Properties

Compound Name2-hexyloxirane-2-carboxylate
PubChem CID18406129
Molecular FormulaC9H15O3-
Molecular Weight171.22 g/mol
Exact Mass171.10
IUPAC Name2-hexyloxirane-2-carboxylate
SMILESCCCCCCC1(C(=O)[O-])CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-9(7-12-9)8(10)11/h2-7H2,1H3,(H,10,11)/p-1
InChIKeyHEAIJJQPCWIYBA-UHFFFAOYSA-M
XLogP0.48
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

S-methyl 2-tetradecyloxirane-2-carbothioate
CID 20511387
2-hexadecyl-2-tetradecyloxirane
CID 71421731
[(2S)-2-octyloxiran-2-yl]methanol
CID 11041465
[(2S)-2-tetradecyloxiran-2-yl]methanol
CID 11032940
methyl 2-butyloxirane-2-carboxylate
CID 18471262
2-hexyl-2-propyloxirane
CID 139691135
methyl 2-[(1-heptadecylcyclopropyl)methyl]oxirane-2-carboxylate
CID 19956456
sodium 2-(3-cyclohexylpropyl)oxirane-2-carboxylate
CID 86739208
2-dodecyl-N-(2-hydroxyethyl)oxirane-2-carbothioamide
CID 20511400
zinc;hexane;diacetate
CID 174575867
2-methyl-2-nonadecyloxirane
CID 87754306
2-hexadecyl-2-methyloxirane
CID 87444144

Frequently Asked Questions

What is the IUPAC name of 2-hexyloxirane-2-carboxylate?
The IUPAC name of 2-hexyloxirane-2-carboxylate (CID 18406129) is 2-hexyloxirane-2-carboxylate.
What is the SMILES notation for 2-hexyloxirane-2-carboxylate?
The canonical SMILES for 2-hexyloxirane-2-carboxylate is CCCCCCC1(C(=O)[O-])CO1.
What is the InChIKey of 2-hexyloxirane-2-carboxylate?
The InChIKey is HEAIJJQPCWIYBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-6-9(7-12-9)8(10)11/h2-7H2,1H3,(H,10,11)/p-1.
What are the key properties of 2-hexyloxirane-2-carboxylate?
2-hexyloxirane-2-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyloxirane-2-carboxylate is sourced from PubChem (CID 18406129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).