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

C12H20O2 — CID 719276

IUPACtrans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10-/m0/s1
InChIKeyVIMXTGUGWLAOFZ-UWVGGRQHSA-N
MW196.29 g/mol
LogP2.79
Rot. Bonds3

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

trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 719276) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID719276
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nametrans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C
InChIInChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10-/m0/s1
InChIKeyVIMXTGUGWLAOFZ-UWVGGRQHSA-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

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
cis-ethyl (1S,3S)-2,2-dimethyl-3-[(E)-2-methyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 94862316
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
cis-methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 10965156
ethyl N-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
CID 31339526
cis-ethyl (1S,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 151135881
ethyl N-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]carbamate
CID 31339522
cis-(4-methyl-1,2,5-oxadiazol-3-yl)methyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 99810812
(2,3,5,6-tetrafluoro-4-methylphenyl)methyl (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 15515189
trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
ethyl (4R)-6-[[(1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 33324710

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 719276) is trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C.
What is the InChIKey of trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is VIMXTGUGWLAOFZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-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 trans-ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 719276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).