[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

C50H76N2O18 — CID 171462880

IUPAC[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1(C)CC(NC(=O)OCCCCCCOC(=O)OCCCCCCC)CC(C)(C)C1)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C50H76N2O18/c1-10-16-17-18-22-25-63-46(60)64-26-23-20-19-21-24-62-44(58)51-38-27-47(7,8)29-48(9,28-38)52-45(59)70-37-50(35-68-42(56)14-5,36-69-43(57)15-6)31-61-30-49(32-65-39(53)11-2,33-66-40(54)12-3)34-67-41(55)13-4/h11-15,38H,2-6,10,16-37H2,1,7-9H3,(H,51,58)(H,52,59)
InChIKeyTVWMXDLNDMDHKR-UHFFFAOYSA-N
MW993.15 g/mol
LogP7.10
Rot. Bonds36

About [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate

[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (PubChem CID 171462880) has the molecular formula C50H76N2O18 and a molecular weight of 993.15 g/mol. Its IUPAC name is [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
PubChem CID171462880
Molecular FormulaC50H76N2O18
Molecular Weight993.15 g/mol
Exact Mass992.51
IUPAC Name[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate
SMILESC=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1(C)CC(NC(=O)OCCCCCCOC(=O)OCCCCCCC)CC(C)(C)C1)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C50H76N2O18/c1-10-16-17-18-22-25-63-46(60)64-26-23-20-19-21-24-62-44(58)51-38-27-47(7,8)29-48(9,28-38)52-45(59)70-37-50(35-68-42(56)14-5,36-69-43(57)15-6)31-61-30-49(32-65-39(53)11-2,33-66-40(54)12-3)34-67-41(55)13-4/h11-15,38H,2-6,10,16-37H2,1,7-9H3,(H,51,58)(H,52,59)
InChIKeyTVWMXDLNDMDHKR-UHFFFAOYSA-N
XLogP7.10
TPSA252.92 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.15
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The IUPAC name of [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate (CID 171462880) is [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate.
What is the SMILES notation for [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The canonical SMILES for [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is C=CC(=O)OCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NC1(C)CC(NC(=O)OCCCCCCOC(=O)OCCCCCCC)CC(C)(C)C1)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
The InChIKey is TVWMXDLNDMDHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N2O18/c1-10-16-17-18-22-25-63-46(60)64-26-23-20-19-21-24-62-44(58)51-38-27-47(7,8)29-48(9,28-38)52-45(59)70-37-50(35-68-42(56)14-5,36-69-43(57)15-6)31-61-30-49(32-65-39(53)11-2,33-66-40(54)12-3)34-67-41(55)13-4/h11-15,38H,2-6,10,16-37H2,1,7-9H3,(H,51,58)(H,52,59).
What are the key properties of [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate?
[2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate has a molecular weight of 993.15 g/mol, XLogP of 7.10, 36 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-[[5-(6-heptoxycarbonyloxyhexoxycarbonylamino)-1,3,3-trimethylcyclohexyl]carbamoyloxymethyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]methyl]-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] prop-2-enoate is sourced from PubChem (CID 171462880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).