2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate

C12H17O4- — CID 19838882

IUPAC2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)/C=C/C1C(C(=O)[O-])C1(C)C
InChIInChI=1S/C12H18O4/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/p-1/b6-5+
InChIKeyLWALACKURVQTAH-AATRIKPKSA-M
MW225.26 g/mol
LogP0.52
Rot. Bonds4

About 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate

2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 19838882) has the molecular formula C12H17O4- and a molecular weight of 225.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID19838882
Molecular FormulaC12H17O4-
Molecular Weight225.26 g/mol
Exact Mass225.11
IUPAC Name2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
SMILESCC(C)OC(=O)/C=C/C1C(C(=O)[O-])C1(C)C
InChIInChI=1S/C12H18O4/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/p-1/b6-5+
InChIKeyLWALACKURVQTAH-AATRIKPKSA-M
XLogP0.52
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.52
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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Related Compounds

2,2-dimethyl-3-[(E)-3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-enyl]cyclopropane-1-carboxylate
CID 19838858
cis-propan-2-yl (1R,3R)-2,2-dimethyl-3-[(E)-3-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 86739227
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 68745562
trans-(1R,3S)-3-[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 157351627
propan-2-yl 2,2-dimethyl-3-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173029570
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
methyl (E)-3-(3-carbonochloridoyl-2,2-dimethylcyclopropyl)prop-2-enoate
CID 12807756
3-[(Z)-3-(2,3-dimethylbutoxy)-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70523319
propan-2-yl (E)-4-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 58409205
butane;dipropan-2-yl (E)-but-2-enedioate
CID 90185025
(1R)-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 67527424

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate (CID 19838882) is 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate is CC(C)OC(=O)/C=C/C1C(C(=O)[O-])C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is LWALACKURVQTAH-AATRIKPKSA-M. The full InChI is InChI=1S/C12H18O4/c1-7(2)16-9(13)6-5-8-10(11(14)15)12(8,3)4/h5-8,10H,1-4H3,(H,14,15)/p-1/b6-5+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate?
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 225.26 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 19838882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).