[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate

C17H30O5 — CID 88752904

IUPAC[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate
SMILESCOC(=O)OC1(CCOCCCCC2CCCCCC2)CO1
InChIInChI=1S/C17H30O5/c1-19-16(18)22-17(14-21-17)11-13-20-12-7-6-10-15-8-4-2-3-5-9-15/h15H,2-14H2,1H3
InChIKeyZNHGMFPCRPIIPE-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.04
Rot. Bonds9

About [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate

[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate (PubChem CID 88752904) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate.

Molecular Properties

Compound Name[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate
PubChem CID88752904
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate
SMILESCOC(=O)OC1(CCOCCCCC2CCCCCC2)CO1
InChIInChI=1S/C17H30O5/c1-19-16(18)22-17(14-21-17)11-13-20-12-7-6-10-15-8-4-2-3-5-9-15/h15H,2-14H2,1H3
InChIKeyZNHGMFPCRPIIPE-UHFFFAOYSA-N
XLogP4.04
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(7-cyclohexylheptyl)oxiran-2-yl] ethyl carbonate
CID 88708633
[2-(5-cyclododecylpentyl)oxiran-2-yl] ethyl carbonate
CID 88708899
[2-(3-cyclopentylpropyl)oxiran-2-yl] ethyl carbonate
CID 88709119
[2-(4-cyclohexyloxybutyl)oxiran-2-yl] ethyl carbonate
CID 88708998
2-cyclopentylethyl methyl carbonate
CID 66771150
ethyl 2-[4-(2-cyclopentylethoxy)butyl]oxirane-2-carboxylate
CID 54126467
5-cycloheptylpentyl 2-methylprop-2-enoate
CID 164546531
heptylcyclohexane;propan-2-one
CID 143570854
N-(2-cyclopentylethyl)-2-methoxypropanamide
CID 115588216
4-(1-methoxyethoxy)butylcyclohexane
CID 21363364
methyl (2R)-2-amino-4-cyclohexylbutanoate
CID 150785903
4-cycloheptylbutyl butanoate
CID 54174835

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate?
The IUPAC name of [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate (CID 88752904) is [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate.
What is the SMILES notation for [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate?
The canonical SMILES for [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate is COC(=O)OC1(CCOCCCCC2CCCCCC2)CO1.
What is the InChIKey of [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate?
The InChIKey is ZNHGMFPCRPIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5/c1-19-16(18)22-17(14-21-17)11-13-20-12-7-6-10-15-8-4-2-3-5-9-15/h15H,2-14H2,1H3.
What are the key properties of [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate?
[2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate has a molecular weight of 314.42 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-cycloheptylbutoxy)ethyl]oxiran-2-yl] methyl carbonate is sourced from PubChem (CID 88752904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).