ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate

C18H30O4 — CID 134973566

IUPACethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)/C=C/CC1(C)C(C)(C)C1(C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-9-13-22-14(19)11-10-12-17(5)16(3,4)18(17,6)15(20)21-8-2/h10-11H,7-9,12-13H2,1-6H3/b11-10+
InChIKeyUZPCFGPUGGUREM-ZHACJKMWSA-N
MW310.43 g/mol
LogP3.89
Rot. Bonds8

About ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate

ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 134973566) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID134973566
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Nameethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCCCCOC(=O)/C=C/CC1(C)C(C)(C)C1(C)C(=O)OCC
InChIInChI=1S/C18H30O4/c1-7-9-13-22-14(19)11-10-12-17(5)16(3,4)18(17,6)15(20)21-8-2/h10-11H,7-9,12-13H2,1-6H3/b11-10+
InChIKeyUZPCFGPUGGUREM-ZHACJKMWSA-N
XLogP3.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate with MolForge

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Related Compounds

1,3-Cyclohexadiene-1-carboxylic acid, 4,6,6-trimethyl-, ethyl ester
CID 68524240
trans-methyl (1S,3S)-3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23650738
(E) Ethyl-3-(2'-tertbutyl-3'-ethoxycarbonyl-2'-(1",1"-bistrimethylsilyl-2",2",2"-trimethyldisilanyl)cyclop-1'-yl)-prop-2-enoate
CID 139038320
Methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54177270
ethyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68745296
Ethyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68745297
ethyl 3-[(Z)-2-fluoro-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68746740
Ethyl 3-(2-fluoro-3-methoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 68746742
methyl 3-[(Z)-3-ethoxy-2-fluoro-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 69538235
trans-[(5E)-4-methylhepta-1,5-dien-4-yl] (1R,3R)-3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70467033
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-meth
CID 5369939
triethyl (1E,3E)-8-cyclopropylidene-4-methylocta-1,3-diene-1,6,6-tricarboxylate
CID 23630952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 134973566) is ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate is CCCCOC(=O)/C=C/CC1(C)C(C)(C)C1(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is UZPCFGPUGGUREM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H30O4/c1-7-9-13-22-14(19)11-10-12-17(5)16(3,4)18(17,6)15(20)21-8-2/h10-11H,7-9,12-13H2,1-6H3/b11-10+.
What are the key properties of ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate?
ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 310.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-4-butoxy-4-oxobut-2-enyl]-1,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 134973566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).