ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate

C14H18O4 — CID 11021301

IUPACethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCC=C(OC(C)=O)C1=CCC2
InChIInChI=1S/C14H18O4/c1-3-17-13(16)14-8-4-6-11(14)12(7-5-9-14)18-10(2)15/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGILDGXOKMZAGRQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.50
Rot. Bonds3

About ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate

ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate (PubChem CID 11021301) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate.

Molecular Properties

Compound Nameethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate
PubChem CID11021301
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate
SMILESCCOC(=O)C12CCC=C(OC(C)=O)C1=CCC2
InChIInChI=1S/C14H18O4/c1-3-17-13(16)14-8-4-6-11(14)12(7-5-9-14)18-10(2)15/h6-7H,3-5,8-9H2,1-2H3
InChIKeyGILDGXOKMZAGRQ-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate?
The IUPAC name of ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate (CID 11021301) is ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate.
What is the SMILES notation for ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate?
The canonical SMILES for ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate is CCOC(=O)C12CCC=C(OC(C)=O)C1=CCC2.
What is the InChIKey of ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate?
The InChIKey is GILDGXOKMZAGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-17-13(16)14-8-4-6-11(14)12(7-5-9-14)18-10(2)15/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate?
ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-acetyloxy-2,3,4,5-tetrahydroindene-3a-carboxylate is sourced from PubChem (CID 11021301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).