hexyl oxirane-2-carboxylate

C9H16O3 — CID 57150348

IUPAChexyl oxirane-2-carboxylate
SMILESCCCCCCOC(=O)C1CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-11-9(10)8-7-12-8/h8H,2-7H2,1H3
InChIKeyCWLLBDHXNPVIRO-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds6

About hexyl oxirane-2-carboxylate

hexyl oxirane-2-carboxylate (PubChem CID 57150348) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is hexyl oxirane-2-carboxylate.

Molecular Properties

Compound Namehexyl oxirane-2-carboxylate
PubChem CID57150348
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namehexyl oxirane-2-carboxylate
SMILESCCCCCCOC(=O)C1CO1
InChIInChI=1S/C9H16O3/c1-2-3-4-5-6-11-9(10)8-7-12-8/h8H,2-7H2,1H3
InChIKeyCWLLBDHXNPVIRO-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
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

butyl 2-octyl-1,3-dioxolane-4-carboxylate
CID 157155463
butyl 1,4-dioxane-2-carboxylate
CID 112727937
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
hexyl oxolane-3-carboxylate
CID 176908838
nonyl cyclopentanecarboxylate
CID 575427
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243

Frequently Asked Questions

What is the IUPAC name of hexyl oxirane-2-carboxylate?
The IUPAC name of hexyl oxirane-2-carboxylate (CID 57150348) is hexyl oxirane-2-carboxylate.
What is the SMILES notation for hexyl oxirane-2-carboxylate?
The canonical SMILES for hexyl oxirane-2-carboxylate is CCCCCCOC(=O)C1CO1.
What is the InChIKey of hexyl oxirane-2-carboxylate?
The InChIKey is CWLLBDHXNPVIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-3-4-5-6-11-9(10)8-7-12-8/h8H,2-7H2,1H3.
What are the key properties of hexyl oxirane-2-carboxylate?
hexyl oxirane-2-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl oxirane-2-carboxylate is sourced from PubChem (CID 57150348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).