ethyl (1S)-2-methylidenecyclobutane-1-carboxylate

C8H12O2 — CID 66915598

IUPACethyl (1S)-2-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-10-8(9)7-5-4-6(7)2/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyCJIBLVDPUIZGIR-ZETCQYMHSA-N
MW140.18 g/mol
LogP1.52
Rot. Bonds2

About ethyl (1S)-2-methylidenecyclobutane-1-carboxylate

ethyl (1S)-2-methylidenecyclobutane-1-carboxylate (PubChem CID 66915598) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is ethyl (1S)-2-methylidenecyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-methylidenecyclobutane-1-carboxylate
PubChem CID66915598
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Nameethyl (1S)-2-methylidenecyclobutane-1-carboxylate
SMILESC=C1CC[C@@H]1C(=O)OCC
InChIInChI=1S/C8H12O2/c1-3-10-8(9)7-5-4-6(7)2/h7H,2-5H2,1H3/t7-/m0/s1
InChIKeyCJIBLVDPUIZGIR-ZETCQYMHSA-N
XLogP1.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.52
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

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CID 147514526
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ethyl 7-methylidene-2-oxooxepane-3-carboxylate
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ethyl 2-iminocyclohexane-1-carboxylate
CID 57207114
ethyl 2,4-dioxocyclohexane-1-carboxylate;methyl 2,4-dioxocyclohexane-1-carboxylate
CID 141245686
ethyl 7-oxo-2,3,4,5,6,8-hexahydro-1H-azulene-6-carboxylate
CID 50923203
ethyl (1R,2S,4S)-3-methylidene-7-oxabicyclo[2.2.1]heptane-2-carboxylate
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ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
diethyl (2S,5R)-thiolane-2,5-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-methylidenecyclobutane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-methylidenecyclobutane-1-carboxylate (CID 66915598) is ethyl (1S)-2-methylidenecyclobutane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-methylidenecyclobutane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-methylidenecyclobutane-1-carboxylate is C=C1CC[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1S)-2-methylidenecyclobutane-1-carboxylate?
The InChIKey is CJIBLVDPUIZGIR-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-10-8(9)7-5-4-6(7)2/h7H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (1S)-2-methylidenecyclobutane-1-carboxylate?
ethyl (1S)-2-methylidenecyclobutane-1-carboxylate has a molecular weight of 140.18 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-methylidenecyclobutane-1-carboxylate is sourced from PubChem (CID 66915598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).