octadecyl 2-methyloxirane-2-carboxylate

C22H42O3 — CID 86241443

IUPACoctadecyl 2-methyloxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1(C)CO1
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)22(2)20-25-22/h3-20H2,1-2H3
InChIKeyFJERKSPDBCUXJN-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.58
Rot. Bonds18

About octadecyl 2-methyloxirane-2-carboxylate

octadecyl 2-methyloxirane-2-carboxylate (PubChem CID 86241443) has the molecular formula C22H42O3 and a molecular weight of 354.58 g/mol. Its IUPAC name is octadecyl 2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-methyloxirane-2-carboxylate
PubChem CID86241443
Molecular FormulaC22H42O3
Molecular Weight354.58 g/mol
Exact Mass354.31
IUPAC Nameoctadecyl 2-methyloxirane-2-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1(C)CO1
InChIInChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)22(2)20-25-22/h3-20H2,1-2H3
InChIKeyFJERKSPDBCUXJN-UHFFFAOYSA-N
XLogP6.58
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.58
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

dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
hexyl 4-methyldithiolane-4-carboxylate
CID 45111591
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
1-hexoxycarbonylcyclopropane-1-carboxylic acid
CID 90449499
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octadecyl 4-amino-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766540
pentyl 1-chlorocyclopropane-1-carboxylate
CID 164737985
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
dodecyl 1-aminocyclopentane-1-carboxylate;hydrochloride
CID 155387692
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
CID 162323537
CID 162323537

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methyloxirane-2-carboxylate?
The IUPAC name of octadecyl 2-methyloxirane-2-carboxylate (CID 86241443) is octadecyl 2-methyloxirane-2-carboxylate.
What is the SMILES notation for octadecyl 2-methyloxirane-2-carboxylate?
The canonical SMILES for octadecyl 2-methyloxirane-2-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1(C)CO1.
What is the InChIKey of octadecyl 2-methyloxirane-2-carboxylate?
The InChIKey is FJERKSPDBCUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-21(23)22(2)20-25-22/h3-20H2,1-2H3.
What are the key properties of octadecyl 2-methyloxirane-2-carboxylate?
octadecyl 2-methyloxirane-2-carboxylate has a molecular weight of 354.58 g/mol, XLogP of 6.58, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methyloxirane-2-carboxylate is sourced from PubChem (CID 86241443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).