2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate

C16H21NO7 — CID 118199267

IUPAC2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCCOC(=O)OCCOC(=O)C1(C#N)CC1C
InChIInChI=1S/C16H21NO7/c1-10-7-12(10)13(18)21-3-5-23-15(20)24-6-4-22-14(19)16(9-17)8-11(16)2/h10-12H,3-8H2,1-2H3
InChIKeyDPGMMZWDFIZHKV-UHFFFAOYSA-N
MW339.34 g/mol
LogP1.43
Rot. Bonds8

About 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate

2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate (PubChem CID 118199267) has the molecular formula C16H21NO7 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate
PubChem CID118199267
Molecular FormulaC16H21NO7
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCCOC(=O)OCCOC(=O)C1(C#N)CC1C
InChIInChI=1S/C16H21NO7/c1-10-7-12(10)13(18)21-3-5-23-15(20)24-6-4-22-14(19)16(9-17)8-11(16)2/h10-12H,3-8H2,1-2H3
InChIKeyDPGMMZWDFIZHKV-UHFFFAOYSA-N
XLogP1.43
TPSA111.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

trans-propyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 93032108
2-(1-cyano-2-ethenylcyclopropanecarbonyl)oxyethyl 1-cyano-2-ethenylcyclopropane-1-carboxylate
CID 118199304
ethyl (1R,2R,4R)-1-cyano-2-methyl-4-methylsulfonylcyclopentane-1-carboxylate
CID 124746002
ethyl (1R,2R,4R)-1-cyano-4-ethylsulfonyl-2-methylcyclopentane-1-carboxylate
CID 124748876
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
2,2-dimethyl-3-(2-methylcyclopropanecarbonyl)oxypropanoic acid
CID 59815674
cis-[(1R,2R)-2-methylcyclopropanecarbonyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 124835796
2-(2-methylcyclopropanecarbonyl)oxypropyl 2-methylcyclopropane-1-carboxylate
CID 118199278
tetrakis(2-hydroxyethyl) cyclohexane-1,2,4,5-tetracarboxylate
CID 66984791
cis-[2-(4-cyanoanilino)-2-oxoethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8020721
cis-[2-[(2-methylphenyl)methylamino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 9230512
trans-[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 9230463

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate?
The IUPAC name of 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate (CID 118199267) is 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCCOC(=O)OCCOC(=O)C1(C#N)CC1C.
What is the InChIKey of 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate?
The InChIKey is DPGMMZWDFIZHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7/c1-10-7-12(10)13(18)21-3-5-23-15(20)24-6-4-22-14(19)16(9-17)8-11(16)2/h10-12H,3-8H2,1-2H3.
What are the key properties of 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate?
2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate has a molecular weight of 339.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylcyclopropanecarbonyl)oxyethoxycarbonyloxy]ethyl 1-cyano-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 118199267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).