ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate

C11H20O4 — CID 13419069

IUPACethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1(OCC)OCC
InChIInChI=1S/C11H20O4/c1-5-13-10(12)9-8(4)11(9,14-6-2)15-7-3/h8-9H,5-7H2,1-4H3
InChIKeyIBMTUHLBWQKQCT-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.58
Rot. Bonds6

About ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate

ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate (PubChem CID 13419069) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate
PubChem CID13419069
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)C1C(C)C1(OCC)OCC
InChIInChI=1S/C11H20O4/c1-5-13-10(12)9-8(4)11(9,14-6-2)15-7-3/h8-9H,5-7H2,1-4H3
InChIKeyIBMTUHLBWQKQCT-UHFFFAOYSA-N
XLogP1.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,2-dimethoxy-3,3-dimethylcyclopropane-1-carboxylate
CID 10330485
Ethyl 2,2-dimethoxycyclopropane-1-carboxylate
CID 10986768
Ethyl 2,2-dimethoxy-3-methylcyclopropane-1-carboxylate
CID 13419068
cis-ethyl (1R,3R)-2,2-dimethoxy-3-methylcyclopropane-1-carboxylate
CID 10877885
trans-ethyl (1R,2R)-2-methoxy-2-methylcyclopropane-1-carboxylate
CID 11030087
Ethyl 3-ethyl-2,2-dimethoxycyclopropane-1-carboxylate
CID 11571981
Ethyl 2,2-diethoxycyclopropane-1-carboxylate
CID 13419066
cis-ethyl (1R,2S)-2-methoxy-2-methylcyclopropane-1-carboxylate
CID 101383782
5-Ethoxy-3-(methoxymethyl)-5-methyloxolan-2-one
CID 162400111
Ethyl 2-methoxy-2-methylcyclopropane-1-carboxylate
CID 12731311
Ethyl 3,3-diethoxycyclobutane-1-carboxylate
CID 53484507
2-(1,1-Diethoxyethyl)butanedioic acid
CID 87606140

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate (CID 13419069) is ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate is CCOC(=O)C1C(C)C1(OCC)OCC.
What is the InChIKey of ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate?
The InChIKey is IBMTUHLBWQKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-13-10(12)9-8(4)11(9,14-6-2)15-7-3/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate?
ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethoxy-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 13419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).