phenyl 2-methyltetradec-2-eneperoxoate

C21H32O3 — CID 175701959

IUPACphenyl 2-methyltetradec-2-eneperoxoate
SMILESCCCCCCCCCCCC=C(C)C(=O)OOc1ccccc1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)21(22)24-23-20-17-14-12-15-18-20/h12,14-18H,3-11,13H2,1-2H3
InChIKeyQUBGAFQFXQYTOL-UHFFFAOYSA-N
MW332.48 g/mol
LogP6.39
Rot. Bonds13

About phenyl 2-methyltetradec-2-eneperoxoate

phenyl 2-methyltetradec-2-eneperoxoate (PubChem CID 175701959) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is phenyl 2-methyltetradec-2-eneperoxoate.

Molecular Properties

Compound Namephenyl 2-methyltetradec-2-eneperoxoate
PubChem CID175701959
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namephenyl 2-methyltetradec-2-eneperoxoate
SMILESCCCCCCCCCCCC=C(C)C(=O)OOc1ccccc1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)21(22)24-23-20-17-14-12-15-18-20/h12,14-18H,3-11,13H2,1-2H3
InChIKeyQUBGAFQFXQYTOL-UHFFFAOYSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl 2-methylhenicos-2-enoate
CID 174383758
benzyl 2-methyloct-2-enoate
CID 154247203
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
2-phenoxydodec-2-enoic acid
CID 67926772
(E)-2-methyl-9-phenoxynon-2-enoic acid
CID 118914903
methyl 2-methyloct-2-enoate
CID 71403822
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
nonyl 2-methylnon-2-enoate
CID 175301846
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methyltetradec-2-eneperoxoate?
The IUPAC name of phenyl 2-methyltetradec-2-eneperoxoate (CID 175701959) is phenyl 2-methyltetradec-2-eneperoxoate.
What is the SMILES notation for phenyl 2-methyltetradec-2-eneperoxoate?
The canonical SMILES for phenyl 2-methyltetradec-2-eneperoxoate is CCCCCCCCCCCC=C(C)C(=O)OOc1ccccc1.
What is the InChIKey of phenyl 2-methyltetradec-2-eneperoxoate?
The InChIKey is QUBGAFQFXQYTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-13-16-19(2)21(22)24-23-20-17-14-12-15-18-20/h12,14-18H,3-11,13H2,1-2H3.
What are the key properties of phenyl 2-methyltetradec-2-eneperoxoate?
phenyl 2-methyltetradec-2-eneperoxoate has a molecular weight of 332.48 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methyltetradec-2-eneperoxoate is sourced from PubChem (CID 175701959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).