[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate

C25H36N2O12 — CID 20615559

IUPAC[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)NCNC(=O)OC(COC(=O)C(=C)C)CC(OO)C(=C)C
InChIInChI=1S/C25H36N2O12/c1-14(2)20(39-33)9-18(10-34-21(28)15(3)4)37-24(31)26-13-27-25(32)38-19(11-35-22(29)16(5)6)12-36-23(30)17(7)8/h18-20,33H,1,3,5,7,9-13H2,2,4,6,8H3,(H,26,31)(H,27,32)
InChIKeyNWZBOROCVVVTEA-UHFFFAOYSA-N
MW556.57 g/mol
LogP2.32
Rot. Bonds17

About [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate

[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate (PubChem CID 20615559) has the molecular formula C25H36N2O12 and a molecular weight of 556.57 g/mol. Its IUPAC name is [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate
PubChem CID20615559
Molecular FormulaC25H36N2O12
Molecular Weight556.57 g/mol
Exact Mass556.23
IUPAC Name[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)NCNC(=O)OC(COC(=O)C(=C)C)CC(OO)C(=C)C
InChIInChI=1S/C25H36N2O12/c1-14(2)20(39-33)9-18(10-34-21(28)15(3)4)37-24(31)26-13-27-25(32)38-19(11-35-22(29)16(5)6)12-36-23(30)17(7)8/h18-20,33H,1,3,5,7,9-13H2,2,4,6,8H3,(H,26,31)(H,27,32)
InChIKeyNWZBOROCVVVTEA-UHFFFAOYSA-N
XLogP2.32
TPSA185.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.57
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
[2-[6-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]hexylcarbamoyloxy]-5-methylhex-5-enyl] 2-methylprop-2-enoate
CID 59729865
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
2-[[2-(2-methylprop-2-enoyloxy)propoxycarbonylamino]methylcarbamoyloxy]ethyl 2-methylprop-2-enoate
CID 54028946
2-[6-(methylamino)hexylcarbamoyloxy]propyl 2-methylprop-2-enoate
CID 154948695
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
1-(2-methylprop-2-enoyloxy)butan-2-yl 3-oxobutanoate
CID 23370738
[3-(1-hydroxy-2-methylprop-2-enoxy)-2-(phenylcarbamoyloxy)propyl] 2-methylprop-2-enoate
CID 89196005
2-[[1-(2-fluoroethoxy)-3-(fluoromethoxy)propan-2-yl]oxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 88857837
2-[1-(methylamino)pentan-2-yloxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 165000020
[3-acetyloxy-2-[[3-[[(1-acetyloxy-3-prop-2-enoyloxypropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyloxy]propyl] 2-methylprop-2-enoate
CID 139530551

Frequently Asked Questions

What is the IUPAC name of [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate (CID 20615559) is [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)NCNC(=O)OC(COC(=O)C(=C)C)CC(OO)C(=C)C.
What is the InChIKey of [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate?
The InChIKey is NWZBOROCVVVTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O12/c1-14(2)20(39-33)9-18(10-34-21(28)15(3)4)37-24(31)26-13-27-25(32)38-19(11-35-22(29)16(5)6)12-36-23(30)17(7)8/h18-20,33H,1,3,5,7,9-13H2,2,4,6,8H3,(H,26,31)(H,27,32).
What are the key properties of [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate?
[2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate has a molecular weight of 556.57 g/mol, XLogP of 2.32, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]methylcarbamoyloxy]-4-hydroperoxy-5-methylhex-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20615559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).