methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C14H22O4 — CID 18434885

IUPACmethyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C/C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O4/c1-13(2,3)18-10(15)8-7-9-11(12(16)17-6)14(9,4)5/h7-9,11H,1-6H3/b8-7+
InChIKeySNEURMGUVQYAPE-BQYQJAHWSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds3

About methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 18434885) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID18434885
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1C(/C=C/C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C14H22O4/c1-13(2,3)18-10(15)8-7-9-11(12(16)17-6)14(9,4)5/h7-9,11H,1-6H3/b8-7+
InChIKeySNEURMGUVQYAPE-BQYQJAHWSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 18434885) is methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is COC(=O)C1C(/C=C/C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is SNEURMGUVQYAPE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H22O4/c1-13(2,3)18-10(15)8-7-9-11(12(16)17-6)14(9,4)5/h7-9,11H,1-6H3/b8-7+.
What are the key properties of methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 18434885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).