ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

C15H16O3 — CID 123823928

IUPACethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)C1C2Cc3cccc(C(C)=O)c3C21
InChIInChI=1S/C15H16O3/c1-3-18-15(17)14-11-7-9-5-4-6-10(8(2)16)12(9)13(11)14/h4-6,11,13-14H,3,7H2,1-2H3
InChIKeyPZCISOVMCIDNKI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.34
Rot. Bonds3

About ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate

ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (PubChem CID 123823928) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
PubChem CID123823928
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Nameethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate
SMILESCCOC(=O)C1C2Cc3cccc(C(C)=O)c3C21
InChIInChI=1S/C15H16O3/c1-3-18-15(17)14-11-7-9-5-4-6-10(8(2)16)12(9)13(11)14/h4-6,11,13-14H,3,7H2,1-2H3
InChIKeyPZCISOVMCIDNKI-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The IUPAC name of ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate (CID 123823928) is ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The canonical SMILES for ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is CCOC(=O)C1C2Cc3cccc(C(C)=O)c3C21.
What is the InChIKey of ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
The InChIKey is PZCISOVMCIDNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-3-18-15(17)14-11-7-9-5-4-6-10(8(2)16)12(9)13(11)14/h4-6,11,13-14H,3,7H2,1-2H3.
What are the key properties of ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate?
ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylate is sourced from PubChem (CID 123823928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).