propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

C12H20O2 — CID 68745562

IUPACpropan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-9-10(12(9,4)5)11(13)14-8(2)3/h6-10H,1-5H3
InChIKeyQBDJEECNOBRUAM-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds3

About propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate

propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (PubChem CID 68745562) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
PubChem CID68745562
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namepropan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
SMILESCC=CC1C(C(=O)OC(C)C)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-7-9-10(12(9,4)5)11(13)14-8(2)3/h6-10H,1-5H3
InChIKeyQBDJEECNOBRUAM-UHFFFAOYSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-(4-oxobut-1-enyl)cyclopropane-1-carboxylate
CID 173029570
3-(2,2-dimethyl-3-propan-2-yloxycarbonylcyclopropyl)-2-methylprop-2-enoic acid
CID 66896847
tert-butyl 2,2-dimethyl-3-[(E)-prop-1-enyl]cyclopropane-1-carboxylate
CID 11521335
[fluoro-(2,3,4-trifluorophenyl)methyl] 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate
CID 69052219
propan-2-yl 3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 21236894
butan-2-yl 3-formyl-2,2-dimethylcyclopropane-1-carboxylate
CID 23073793
2,2-dimethyl-3-[(E)-3-oxo-3-propan-2-yloxyprop-1-enyl]cyclopropane-1-carboxylate
CID 19838882
cis-(2,3,4,5,6-pentafluorophenyl)methyl (1R,3R)-2,2-dimethyl-3-[(Z)-prop-1-enyl]cyclopropane-1-carboxylate
CID 23730914
propan-2-yl 2,2-dimethylcyclopropane-1-carboxylate
CID 22239176
dipropan-2-yl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141186903
trans-[(2S)-1-amino-1-oxopropan-2-yl] (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 33324534

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The IUPAC name of propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate (CID 68745562) is propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate.
What is the SMILES notation for propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The canonical SMILES for propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is CC=CC1C(C(=O)OC(C)C)C1(C)C.
What is the InChIKey of propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
The InChIKey is QBDJEECNOBRUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-7-9-10(12(9,4)5)11(13)14-8(2)3/h6-10H,1-5H3.
What are the key properties of propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate?
propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2,2-dimethyl-3-prop-1-enylcyclopropane-1-carboxylate is sourced from PubChem (CID 68745562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).