ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate

C11H18O2 — CID 588084

IUPACethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
SMILESC=CCC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyQSURKABGNRYZNS-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate

ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate (PubChem CID 588084) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
PubChem CID588084
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nameethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
SMILESC=CCC1C(C(=O)OCC)C1(C)C
InChIInChI=1S/C11H18O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyQSURKABGNRYZNS-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.40
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

trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
CID 91717041
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
ethyl 3-ethoxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889591
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
CID 11777826
ethyl 3-[(2,2-difluorocyclopropylidene)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68746272
trans-ethyl (1S,5S)-3-ethenyl-2,2-difluoro-5-methylcyclopentane-1-carboxylate
CID 102002531
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl (1R,2R,3R)-2-(2-hydroxyethyl)-3-prop-2-enylcyclopropane-1-carboxylate
CID 101147143
trans-ethyl (1R,3S)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 86739238

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate (CID 588084) is ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate is C=CCC1C(C(=O)OCC)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate?
The InChIKey is QSURKABGNRYZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-5-7-8-9(11(8,3)4)10(12)13-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate?
ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate is sourced from PubChem (CID 588084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).