cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate

C13H20O2 — CID 10632182

IUPACcis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CC[C@H]1C(=C)C
InChIInChI=1S/C13H20O2/c1-5-8-13(12(14)15-6-2)9-7-11(13)10(3)4/h5,11H,1,3,6-9H2,2,4H3/t11-,13+/m0/s1
InChIKeyNIGAFLVMINMJHB-WCQYABFASA-N
MW208.30 g/mol
LogP3.10
Rot. Bonds5

About cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate

cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate (PubChem CID 10632182) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
PubChem CID10632182
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namecis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CC[C@H]1C(=C)C
InChIInChI=1S/C13H20O2/c1-5-8-13(12(14)15-6-2)9-7-11(13)10(3)4/h5,11H,1,3,6-9H2,2,4H3/t11-,13+/m0/s1
InChIKeyNIGAFLVMINMJHB-WCQYABFASA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.10
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-ethyl (1R,2R)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate
CID 102361777
trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 102361775
cis-ethyl (1R,2R)-2-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
CID 101032729
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
cis-ethyl (1S,2S)-2-(oxan-2-yloxy)-1-prop-2-enylcyclohexane-1-carboxylate
CID 11208686
ethyl 3-methyl-2-oxo-1-prop-2-enylcyclopentane-1-carboxylate
CID 11769750
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
ethyl (9S,10R)-9-methyl-10-prop-1-en-2-yl-1,5-dithiaspiro[5.5]undecane-9-carboxylate
CID 135024211
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 11074660
diethyl (2R)-2-ethenyl-3-propan-2-ylidenecyclopentane-1,1-dicarboxylate
CID 11630536

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate (CID 10632182) is cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate is C=CC[C@@]1(C(=O)OCC)CC[C@H]1C(=C)C.
What is the InChIKey of cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate?
The InChIKey is NIGAFLVMINMJHB-WCQYABFASA-N. The full InChI is InChI=1S/C13H20O2/c1-5-8-13(12(14)15-6-2)9-7-11(13)10(3)4/h5,11H,1,3,6-9H2,2,4H3/t11-,13+/m0/s1.
What are the key properties of cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate?
cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2S)-2-prop-1-en-2-yl-1-prop-2-enylcyclobutane-1-carboxylate is sourced from PubChem (CID 10632182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).