tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate

C14H22O3 — CID 87195750

IUPACtert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(/C=C/CC=O)C1(C)C
InChIInChI=1S/C14H22O3/c1-13(2,3)17-12(16)11-10(14(11,4)5)8-6-7-9-15/h6,8-11H,7H2,1-5H3/b8-6+
InChIKeyFAXRIERSHGTQBY-SOFGYWHQSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate

tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate (PubChem CID 87195750) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
PubChem CID87195750
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nametert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1C(/C=C/CC=O)C1(C)C
InChIInChI=1S/C14H22O3/c1-13(2,3)17-12(16)11-10(14(11,4)5)8-6-7-9-15/h6,8-11H,7H2,1-5H3/b8-6+
InChIKeyFAXRIERSHGTQBY-SOFGYWHQSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
trans-tert-butyl (1R,3S)-3-[(Z)-(2,2-difluoro-3-methylcyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 10038879
cis-tert-butyl (1R,3R)-3-[(E,3E)-3-hydroxyimino-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 140540652
(5-methyl-2-propan-2-ylcyclohexyl) 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173150029
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
cis-tert-butyl (1R,3R)-2,2-dimethyl-3-[(E,3E)-2-methyl-3-prop-2-ynoxyiminoprop-1-enyl]cyclopropane-1-carboxylate
CID 140540653
methyl 2,2-dimethyl-3-[(E)-3-phenylprop-1-enyl]cyclopropane-1-carboxylate
CID 23158606
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
cis-methoxymethyl (1R,3R)-3-[2,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 57110115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate (CID 87195750) is tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1C(/C=C/CC=O)C1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is FAXRIERSHGTQBY-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22O3/c1-13(2,3)17-12(16)11-10(14(11,4)5)8-6-7-9-15/h6,8-11H,7H2,1-5H3/b8-6+.
What are the key properties of tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate?
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 87195750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).