1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate

C19H29O11P — CID 141422606

IUPAC1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)C(=C)C)OC(C(=O)/C=C/C)C(C)OO
InChIInChI=1S/C19H29O11P/c1-9-10-16(20)17(13(6)27-23)30-31(24,28-14(7)25-18(21)11(2)3)29-15(8)26-19(22)12(4)5/h9-10,13-15,17,23H,2,4H2,1,3,5-8H3/b10-9+
InChIKeyAIILRHJZZMFIHS-MDZDMXLPSA-N
MW464.40 g/mol
LogP3.47
Rot. Bonds14

About 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate

1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate (PubChem CID 141422606) has the molecular formula C19H29O11P and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
PubChem CID141422606
Molecular FormulaC19H29O11P
Molecular Weight464.40 g/mol
Exact Mass464.14
IUPAC Name1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)C(=C)C)OC(C(=O)/C=C/C)C(C)OO
InChIInChI=1S/C19H29O11P/c1-9-10-16(20)17(13(6)27-23)30-31(24,28-14(7)25-18(21)11(2)3)29-15(8)26-19(22)12(4)5/h9-10,13-15,17,23H,2,4H2,1,3,5-8H3/b10-9+
InChIKeyAIILRHJZZMFIHS-MDZDMXLPSA-N
XLogP3.47
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylprop-2-enoyloxy)ethyl but-2-enoate
CID 173400140
1-[2-bromoethoxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate
CID 139653010
[1-bis[2-methyl-1-(2-methylprop-2-enoyloxy)propoxy]phosphoryloxy-2-methylpropyl] 2-methylprop-2-enoate
CID 139762333
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
1-methoxyethyl 2-methylprop-2-enoate;bis(prop-2-enoic acid)
CID 174970687
1-[bis[1-[(E)-2-methylhex-2-enoyl]oxyethoxy]phosphoryloxy]ethyl (E)-2-methylhex-2-enoate
CID 139913304
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
2-hydroxyethyl(trimethyl)azanium;1-phosphonooxyethyl 2-methylprop-2-enoate
CID 175472908
1-[(2-methylpropan-2-yl)oxy]ethyl 2-methylprop-2-enoate
CID 22051873
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate (CID 141422606) is 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OP(=O)(OC(C)OC(=O)C(=C)C)OC(C(=O)/C=C/C)C(C)OO.
What is the InChIKey of 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is AIILRHJZZMFIHS-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H29O11P/c1-9-10-16(20)17(13(6)27-23)30-31(24,28-14(7)25-18(21)11(2)3)29-15(8)26-19(22)12(4)5/h9-10,13-15,17,23H,2,4H2,1,3,5-8H3/b10-9+.
What are the key properties of 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate?
1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 464.40 g/mol, XLogP of 3.47, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-2-hydroperoxy-4-oxohept-5-en-3-yl]oxy-[1-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 141422606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).