trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate

C12H20O2 — CID 91717041

IUPACtrans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
SMILESC=C(C)C[C@@H]1[C@H](C(=O)OCC)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h9-10H,2,6-7H2,1,3-5H3/t9-,10-/m1/s1
InChIKeyYHOJJZHMMQZRKY-NXEZZACHSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds4

About trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate

trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate (PubChem CID 91717041) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
PubChem CID91717041
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametrans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
SMILESC=C(C)C[C@@H]1[C@H](C(=O)OCC)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h9-10H,2,6-7H2,1,3-5H3/t9-,10-/m1/s1
InChIKeyYHOJJZHMMQZRKY-NXEZZACHSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

ethyl 2,2-dimethyl-3-prop-2-enylcyclopropane-1-carboxylate
CID 588084
ethyl 3-ethoxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889591
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 719276
ethyl 2,2-dimethyl-3-propoxycyclopropane-1-carboxylate
CID 139939007
propyl 3-(acetyloxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 66922170
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl (1R,2R,3R)-2-ethenyl-2-ethoxy-3-hexylcyclopropane-1-carboxylate
CID 11777826
ethyl 3-(methoxyiminomethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 149163256

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate (CID 91717041) is trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate is C=C(C)C[C@@H]1[C@H](C(=O)OCC)C1(C)C.
What is the InChIKey of trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate?
The InChIKey is YHOJJZHMMQZRKY-NXEZZACHSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h9-10H,2,6-7H2,1,3-5H3/t9-,10-/m1/s1.
What are the key properties of trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate?
trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91717041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).