methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate

C13H16O3 — CID 162819211

IUPACmethyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCCC2CC(C(C)=O)=CC12
InChIInChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3
InChIKeyXDSHPWKVJIQSAP-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate

methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate (PubChem CID 162819211) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
PubChem CID162819211
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate
SMILESCOC(=O)C1=CCCC2CC(C(C)=O)=CC12
InChIInChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3
InChIKeyXDSHPWKVJIQSAP-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate?
The IUPAC name of methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate (CID 162819211) is methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate.
What is the SMILES notation for methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate?
The canonical SMILES for methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate is COC(=O)C1=CCCC2CC(C(C)=O)=CC12.
What is the InChIKey of methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate?
The InChIKey is XDSHPWKVJIQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(14)10-6-9-4-3-5-11(12(9)7-10)13(15)16-2/h5,7,9,12H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate?
methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3a,6,7,7a-tetrahydro-1H-indene-4-carboxylate is sourced from PubChem (CID 162819211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).