(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate

C20H38O4 — CID 173363176

IUPAC(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate
SMILESCCCCCCCCCCCCCC=CC(=O)OOOC(C)(C)C
InChIInChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-24-23-20(2,3)4/h17-18H,5-16H2,1-4H3
InChIKeyBLOLPRQBFDWXDW-UHFFFAOYSA-N
MW342.52 g/mol
LogP6.45
Rot. Bonds15

About (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate

(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate (PubChem CID 173363176) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate
PubChem CID173363176
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate
SMILESCCCCCCCCCCCCCC=CC(=O)OOOC(C)(C)C
InChIInChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-24-23-20(2,3)4/h17-18H,5-16H2,1-4H3
InChIKeyBLOLPRQBFDWXDW-UHFFFAOYSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl dec-2-enoate
CID 71411738
undec-2-enoyl undec-2-enoate
CID 54428963
ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
(1-chloro-2-methyl-1-oxopropan-2-yl) undec-2-enoate
CID 54299789
icos-1-enyl docos-2-enoate
CID 54494040
octadec-1-enyl icos-2-enoate
CID 53437848
dodecyl octadec-2-enoate
CID 71338613
butyl icos-2-enoate
CID 91561454
heptyl icos-2-enoate
CID 91580884
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583

Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate?
The IUPAC name of (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate (CID 173363176) is (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate.
What is the SMILES notation for (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate?
The canonical SMILES for (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate is CCCCCCCCCCCCCC=CC(=O)OOOC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate?
The InChIKey is BLOLPRQBFDWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)22-24-23-20(2,3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate?
(2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate has a molecular weight of 342.52 g/mol, XLogP of 6.45, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy hexadec-2-eneperoxoate is sourced from PubChem (CID 173363176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).