ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate

C27H42N2O6 — CID 122379374

IUPACethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate
SMILESC=CC1CC1(C(=O)NCCC(C)(C)CC(C)CNC(=O)C1(C(=O)OCC)CC1C=C)C(=O)OCC
InChIInChI=1S/C27H42N2O6/c1-8-19-15-26(19,23(32)34-10-3)21(30)28-13-12-25(6,7)14-18(5)17-29-22(31)27(16-20(27)9-2)24(33)35-11-4/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,28,30)(H,29,31)
InChIKeyHKUJGUBLJKVWIR-UHFFFAOYSA-N
MW490.64 g/mol
LogP3.17
Rot. Bonds15

About ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate

ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 122379374) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID122379374
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Nameethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate
SMILESC=CC1CC1(C(=O)NCCC(C)(C)CC(C)CNC(=O)C1(C(=O)OCC)CC1C=C)C(=O)OCC
InChIInChI=1S/C27H42N2O6/c1-8-19-15-26(19,23(32)34-10-3)21(30)28-13-12-25(6,7)14-18(5)17-29-22(31)27(16-20(27)9-2)24(33)35-11-4/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,28,30)(H,29,31)
InChIKeyHKUJGUBLJKVWIR-UHFFFAOYSA-N
XLogP3.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
1-O-ethyl 1-O'-[2-(methoxycarbonylamino)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134240325
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
CID 87414825
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
2-[[3,3,5-trimethyl-6-[(2-methyl-2-propan-2-yloxypropanoyl)amino]hexyl]carbamoyloxy]ethyl prop-2-enoate
CID 156874776
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate (CID 122379374) is ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate is C=CC1CC1(C(=O)NCCC(C)(C)CC(C)CNC(=O)C1(C(=O)OCC)CC1C=C)C(=O)OCC.
What is the InChIKey of ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is HKUJGUBLJKVWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-8-19-15-26(19,23(32)34-10-3)21(30)28-13-12-25(6,7)14-18(5)17-29-22(31)27(16-20(27)9-2)24(33)35-11-4/h8-9,18-20H,1-2,10-17H2,3-7H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 3.17, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethenyl-1-[[6-[(2-ethenyl-1-ethoxycarbonylcyclopropanecarbonyl)amino]-3,3,5-trimethylhexyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 122379374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).