ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate

C14H20O4 — CID 168897177

IUPACethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
SMILESCCOC(=O)C1C(C)=CC(OC(C)=O)CC12CC2
InChIInChI=1S/C14H20O4/c1-4-17-13(16)12-9(2)7-11(18-10(3)15)8-14(12)5-6-14/h7,11-12H,4-6,8H2,1-3H3
InChIKeyFUDCECZFIWKZDW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds3

About ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate

ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate (PubChem CID 168897177) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
PubChem CID168897177
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate
SMILESCCOC(=O)C1C(C)=CC(OC(C)=O)CC12CC2
InChIInChI=1S/C14H20O4/c1-4-17-13(16)12-9(2)7-11(18-10(3)15)8-14(12)5-6-14/h7,11-12H,4-6,8H2,1-3H3
InChIKeyFUDCECZFIWKZDW-UHFFFAOYSA-N
XLogP2.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate?
The IUPAC name of ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate (CID 168897177) is ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate.
What is the SMILES notation for ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate?
The canonical SMILES for ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate is CCOC(=O)C1C(C)=CC(OC(C)=O)CC12CC2.
What is the InChIKey of ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate?
The InChIKey is FUDCECZFIWKZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-17-13(16)12-9(2)7-11(18-10(3)15)8-14(12)5-6-14/h7,11-12H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate?
ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyloxy-7-methylspiro[2.5]oct-6-ene-8-carboxylate is sourced from PubChem (CID 168897177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).