cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate

C17H32O4 — CID 57072756

IUPACcyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate
SMILESCCCCC(CC)(OOC(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C17H32O4/c1-5-7-13-17(6-2,21-20-14(3)4)16(18)19-15-11-9-8-10-12-15/h14-15H,5-13H2,1-4H3
InChIKeyFXTYSQUXRBYVGX-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.56
Rot. Bonds9

About cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate

cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate (PubChem CID 57072756) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate.

Molecular Properties

Compound Namecyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate
PubChem CID57072756
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namecyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate
SMILESCCCCC(CC)(OOC(C)C)C(=O)OC1CCCCC1
InChIInChI=1S/C17H32O4/c1-5-7-13-17(6-2,21-20-14(3)4)16(18)19-15-11-9-8-10-12-15/h14-15H,5-13H2,1-4H3
InChIKeyFXTYSQUXRBYVGX-UHFFFAOYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-methyl-2-propan-2-ylhexanoate
CID 144660072
tricyclohexyl propane-1,1,1-tricarboxylate
CID 141164819
cyclohexyl 2,2,3,3,4-pentamethylpentanoate
CID 149014759
cyclohexyl 2-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)propanoate
CID 145213360
cyclohexyl 3-ethyl-2-propyl-2-silylhexanoate
CID 173470055
cyclohexyl 3-cyclohexyl-2-ethyl-2-silylhexanoate
CID 173470078
cyclohexyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 71201522
1-cyclohexyloxyethyl 2-ethyl-2-methylbutanoate
CID 176856964
cyclohexyl 2-tributylsilylprop-2-enoate
CID 139634255
cyclohexyl 2,3-dicyclohexyl-2-silylpentanoate
CID 173470117
dicyclohexyl 2,2-diethylbutanedioate
CID 175265226
cycloheptyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59422991

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate?
The IUPAC name of cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate (CID 57072756) is cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate.
What is the SMILES notation for cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate?
The canonical SMILES for cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate is CCCCC(CC)(OOC(C)C)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate?
The InChIKey is FXTYSQUXRBYVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-5-7-13-17(6-2,21-20-14(3)4)16(18)19-15-11-9-8-10-12-15/h14-15H,5-13H2,1-4H3.
What are the key properties of cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate?
cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate has a molecular weight of 300.44 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-ethyl-2-propan-2-ylperoxyhexanoate is sourced from PubChem (CID 57072756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).