1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate

C34H50N2O12 — CID 134240411

IUPAC1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCOC(=O)NCC1(C)CC(NC(=O)OCCOC(=O)C2(C(=O)OCC)CC2C=C)CC(C)(C)C1
InChIInChI=1S/C34H50N2O12/c1-8-22-16-33(22,25(37)43-10-3)27(39)45-12-14-47-29(41)35-21-32(7)19-24(18-31(5,6)20-32)36-30(42)48-15-13-46-28(40)34(17-23(34)9-2)26(38)44-11-4/h8-9,22-24H,1-2,10-21H2,3-7H3,(H,35,41)(H,36,42)
InChIKeyXADWRTXDSYKXTE-UHFFFAOYSA-N
MW678.78 g/mol
LogP3.62
Rot. Bonds17

About 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate

1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate (PubChem CID 134240411) has the molecular formula C34H50N2O12 and a molecular weight of 678.78 g/mol. Its IUPAC name is 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
PubChem CID134240411
Molecular FormulaC34H50N2O12
Molecular Weight678.78 g/mol
Exact Mass678.34
IUPAC Name1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate
SMILESC=CC1CC1(C(=O)OCC)C(=O)OCCOC(=O)NCC1(C)CC(NC(=O)OCCOC(=O)C2(C(=O)OCC)CC2C=C)CC(C)(C)C1
InChIInChI=1S/C34H50N2O12/c1-8-22-16-33(22,25(37)43-10-3)27(39)45-12-14-47-29(41)35-21-32(7)19-24(18-31(5,6)20-32)36-30(42)48-15-13-46-28(40)34(17-23(34)9-2)26(38)44-11-4/h8-9,22-24H,1-2,10-21H2,3-7H3,(H,35,41)(H,36,42)
InChIKeyXADWRTXDSYKXTE-UHFFFAOYSA-N
XLogP3.62
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.78
LogP ≤ 53.62
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate with MolForge

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Related Compounds

1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
2-[[3-[(ethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 122658963
2-hydroxyethyl N-[3-[(2-hydroxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 122370708
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
ethyl N-(3-ethyl-3,5,5-trimethylcyclohexyl)carbamate
CID 177172278
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
methyl N-[[5-[2-(methoxycarbonylamino)ethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 118911971
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
2-methoxyethyl N-[[5-(butan-2-yloxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyl]carbamate
CID 130346361
2-[[3,3,5-trimethyl-5-[[[4-[[1,3,3-trimethyl-5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]cyclohexyl]methylcarbamoyloxymethyl]cyclohexyl]methoxycarbonylamino]methyl]cyclohexyl]carbamoyloxy]ethyl 2-methylprop-2-enoate
CID 146238395

Frequently Asked Questions

What is the IUPAC name of 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The IUPAC name of 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate (CID 134240411) is 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The canonical SMILES for 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate is C=CC1CC1(C(=O)OCC)C(=O)OCCOC(=O)NCC1(C)CC(NC(=O)OCCOC(=O)C2(C(=O)OCC)CC2C=C)CC(C)(C)C1.
What is the InChIKey of 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
The InChIKey is XADWRTXDSYKXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O12/c1-8-22-16-33(22,25(37)43-10-3)27(39)45-12-14-47-29(41)35-21-32(7)19-24(18-31(5,6)20-32)36-30(42)48-15-13-46-28(40)34(17-23(34)9-2)26(38)44-11-4/h8-9,22-24H,1-2,10-21H2,3-7H3,(H,35,41)(H,36,42).
What are the key properties of 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate?
1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate has a molecular weight of 678.78 g/mol, XLogP of 3.62, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-[2-[[5-[2-(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)oxyethoxycarbonylamino]-1,3,3-trimethylcyclohexyl]methylcarbamoyloxy]ethyl] 1-O-ethyl 2-ethenylcyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 134240411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).