methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate

C18H32O3 — CID 88745028

IUPACmethyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(CCCCC(C)C2CCCCCCC2)CO1
InChIInChI=1S/C18H32O3/c1-15(16-11-6-4-3-5-7-12-16)10-8-9-13-18(14-21-18)17(19)20-2/h15-16H,3-14H2,1-2H3
InChIKeyQDZWSKACRVZOTF-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.49
Rot. Bonds7

About methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate

methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate (PubChem CID 88745028) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate
PubChem CID88745028
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Namemethyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(CCCCC(C)C2CCCCCCC2)CO1
InChIInChI=1S/C18H32O3/c1-15(16-11-6-4-3-5-7-12-16)10-8-9-13-18(14-21-18)17(19)20-2/h15-16H,3-14H2,1-2H3
InChIKeyQDZWSKACRVZOTF-UHFFFAOYSA-N
XLogP4.49
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate (CID 88745028) is methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate is COC(=O)C1(CCCCC(C)C2CCCCCCC2)CO1.
What is the InChIKey of methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate?
The InChIKey is QDZWSKACRVZOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O3/c1-15(16-11-6-4-3-5-7-12-16)10-8-9-13-18(14-21-18)17(19)20-2/h15-16H,3-14H2,1-2H3.
What are the key properties of methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate?
methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyclooctylhexyl)oxirane-2-carboxylate is sourced from PubChem (CID 88745028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).