propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one

C13H22O3 — CID 18784426

IUPACpropan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
SMILESC=C(C)C(=O)OC(C)C.CCCC1CC1=O
InChIInChI=1S/C7H12O2.C6H10O/c1-5(2)7(8)9-6(3)4;1-2-3-5-4-6(5)7/h6H,1H2,2-4H3;5H,2-4H2,1H3
InChIKeyQIAPFIJZQCTBSB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.89
Rot. Bonds4

About propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one

propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one (PubChem CID 18784426) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one.

Molecular Properties

Compound Namepropan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
PubChem CID18784426
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one
SMILESC=C(C)C(=O)OC(C)C.CCCC1CC1=O
InChIInChI=1S/C7H12O2.C6H10O/c1-5(2)7(8)9-6(3)4;1-2-3-5-4-6(5)7/h6H,1H2,2-4H3;5H,2-4H2,1H3
InChIKeyQIAPFIJZQCTBSB-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-methylprop-2-enoate
CID 146421311
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
butyl 2-methylprop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 20503506
[2-methyl-1-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 139940333
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852
1-O-[2-(2-methylprop-2-enoyloxy)ethyl] 2-O-propan-2-yl oxalate
CID 166723292
propan-2-yl (2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoate
CID 171485829
butyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]phosphanium
CID 175290626
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one?
The IUPAC name of propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one (CID 18784426) is propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one.
What is the SMILES notation for propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one?
The canonical SMILES for propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one is C=C(C)C(=O)OC(C)C.CCCC1CC1=O.
What is the InChIKey of propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one?
The InChIKey is QIAPFIJZQCTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C6H10O/c1-5(2)7(8)9-6(3)4;1-2-3-5-4-6(5)7/h6H,1H2,2-4H3;5H,2-4H2,1H3.
What are the key properties of propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one?
propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylprop-2-enoate;2-propylcyclopropan-1-one is sourced from PubChem (CID 18784426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).