2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate

C23H41NO4 — CID 139653460

IUPAC2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate
SMILESC=C(C(=O)OOC(=O)/C(C)=C/CCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C23H41NO4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20(4)22(25)27-28-23(26)21(5)24(7-2)8-3/h19H,5-18H2,1-4H3/b20-19+
InChIKeyDWAAXSSPEKHDIR-FMQUCBEESA-N
MW395.58 g/mol
LogP6.10
Rot. Bonds16

About 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate

2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate (PubChem CID 139653460) has the molecular formula C23H41NO4 and a molecular weight of 395.58 g/mol. Its IUPAC name is 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate.

Molecular Properties

Compound Name2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate
PubChem CID139653460
Molecular FormulaC23H41NO4
Molecular Weight395.58 g/mol
Exact Mass395.30
IUPAC Name2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate
SMILESC=C(C(=O)OOC(=O)/C(C)=C/CCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C23H41NO4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20(4)22(25)27-28-23(26)21(5)24(7-2)8-3/h19H,5-18H2,1-4H3/b20-19+
InChIKeyDWAAXSSPEKHDIR-FMQUCBEESA-N
XLogP6.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
dimethylamino 2-methyltricos-2-enoate
CID 174950985
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
methyl 2-methyloct-2-enoate
CID 71403822
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylhexadec-2-enoate
CID 174820936
dodecyl 2-methylhenicos-2-enoate
CID 57172953
amino 2-methylpentadec-2-enoate;hydrochloride
CID 174293023
heptyl 2-methylundec-2-enoate
CID 174231744
icosyl 2-methyltricos-2-enoate
CID 90881383
nonyl 2-methylnon-2-enoate
CID 175301846
1,1,2,2,2-pentafluoroethyl 2-methylnon-2-enoate
CID 174821254

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate?
The IUPAC name of 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate (CID 139653460) is 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate.
What is the SMILES notation for 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate?
The canonical SMILES for 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate is C=C(C(=O)OOC(=O)/C(C)=C/CCCCCCCCCCCC)N(CC)CC.
What is the InChIKey of 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate?
The InChIKey is DWAAXSSPEKHDIR-FMQUCBEESA-N. The full InChI is InChI=1S/C23H41NO4/c1-6-9-10-11-12-13-14-15-16-17-18-19-20(4)22(25)27-28-23(26)21(5)24(7-2)8-3/h19H,5-18H2,1-4H3/b20-19+.
What are the key properties of 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate?
2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate has a molecular weight of 395.58 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)prop-2-enoyl (E)-2-methylpentadec-2-eneperoxoate is sourced from PubChem (CID 139653460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).