[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate

C26H36N2O11 — CID 20749610

IUPAC[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILES[H]/N=C(/CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C=C)OC(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C26H36N2O11/c1-5-22(29)34-15-19(16-35-23(30)6-2)38-21(27)13-11-9-10-12-14-28-26(33)39-20(17-36-24(31)7-3)18-37-25(32)8-4/h5-8,19-20,27H,1-4,9-18H2,(H,28,33)/b27-21-
InChIKeyUYXRZHOARNXOIP-MEFGMAGPSA-N
MW552.58 g/mol
LogP2.31
Rot. Bonds21

About [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 20749610) has the molecular formula C26H36N2O11 and a molecular weight of 552.58 g/mol. Its IUPAC name is [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID20749610
Molecular FormulaC26H36N2O11
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILES[H]/N=C(/CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C=C)OC(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C26H36N2O11/c1-5-22(29)34-15-19(16-35-23(30)6-2)38-21(27)13-11-9-10-12-14-28-26(33)39-20(17-36-24(31)7-3)18-37-25(32)8-4/h5-8,19-20,27H,1-4,9-18H2,(H,28,33)/b27-21-
InChIKeyUYXRZHOARNXOIP-MEFGMAGPSA-N
XLogP2.31
TPSA176.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3-prop-2-enoyloxy-2-(3-trimethoxysilylpropylcarbamoyloxy)propyl] prop-2-enoate
CID 59812257
[2-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexylamino]oxiran-2-yl]oxy-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 144517457
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 8-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonylamino]octanoate
CID 58059954
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
CID 123668303
3-[6-(3-prop-2-enoyloxypropoxycarbonylamino)hexylcarbamoyloxy]propyl prop-2-enoate
CID 58975893
[2-[6-[3-[6-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]hexyl]-2,4,6-trioxo-5-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]hexyl]-1,3,5-triazinan-1-yl]hexylcarbamoyloxy]-3-prop-2-enoyloxypropyl] 2-methylprop-2-enoate
CID 126493099
9-(iodooxycarbonylamino)nonyl prop-2-enoate
CID 154989530
4-(iodooxycarbonylamino)butyl prop-2-enoate
CID 154989529
[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-(2-prop-2-enoyloxyethoxycarbonylamino)propylcarbamoyloxy]ethyl prop-2-enoate
CID 87915817
2-(heptadecylcarbamoyloxy)ethyl prop-2-enoate
CID 171651423
2-(decylcarbamoyloxy)ethyl prop-2-enoate
CID 122555467

Frequently Asked Questions

What is the IUPAC name of [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 20749610) is [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate is [H]/N=C(/CCCCCCNC(=O)OC(COC(=O)C=C)COC(=O)C=C)OC(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is UYXRZHOARNXOIP-MEFGMAGPSA-N. The full InChI is InChI=1S/C26H36N2O11/c1-5-22(29)34-15-19(16-35-23(30)6-2)38-21(27)13-11-9-10-12-14-28-26(33)39-20(17-36-24(31)7-3)18-37-25(32)8-4/h5-8,19-20,27H,1-4,9-18H2,(H,28,33)/b27-21-.
What are the key properties of [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 552.58 g/mol, XLogP of 2.31, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-[1,3-di(prop-2-enoyloxy)propan-2-yloxycarbonylamino]heptanimidoyloxy]-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 20749610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).