ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate

C14H18O3 — CID 127038235

IUPACethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OCC)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C14H18O3/c1-3-17-13(16)12-5-4-10(2)14(12)8-6-11(15)7-9-14/h6,8,12H,2-5,7,9H2,1H3/t12-,14-/m1/s1
InChIKeyZMMXXURVXRAKRK-TZMCWYRMSA-N
MW234.29 g/mol
LogP2.42
Rot. Bonds2

About ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate

ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate (PubChem CID 127038235) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
PubChem CID127038235
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OCC)[C@@]12C=CC(=O)CC2
InChIInChI=1S/C14H18O3/c1-3-17-13(16)12-5-4-10(2)14(12)8-6-11(15)7-9-14/h6,8,12H,2-5,7,9H2,1H3/t12-,14-/m1/s1
InChIKeyZMMXXURVXRAKRK-TZMCWYRMSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate?
The IUPAC name of ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate (CID 127038235) is ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate?
The canonical SMILES for ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate is C=C1CC[C@H](C(=O)OCC)[C@@]12C=CC(=O)CC2.
What is the InChIKey of ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate?
The InChIKey is ZMMXXURVXRAKRK-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-13(16)12-5-4-10(2)14(12)8-6-11(15)7-9-14/h6,8,12H,2-5,7,9H2,1H3/t12-,14-/m1/s1.
What are the key properties of ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate?
ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-4-methylidene-8-oxospiro[4.5]dec-9-ene-1-carboxylate is sourced from PubChem (CID 127038235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).