propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

C14H20O4 — CID 67920244

IUPACpropan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC1=CC(=O)C2CCCC2(C(=O)OC(C)C)C1
InChIInChI=1S/C14H20O4/c1-9(2)18-13(16)14-6-4-5-11(14)12(15)7-10(8-14)17-3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyGEJQASCHTJABAX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.23
Rot. Bonds3

About propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 67920244) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID67920244
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namepropan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCOC1=CC(=O)C2CCCC2(C(=O)OC(C)C)C1
InChIInChI=1S/C14H20O4/c1-9(2)18-13(16)14-6-4-5-11(14)12(15)7-10(8-14)17-3/h7,9,11H,4-6,8H2,1-3H3
InChIKeyGEJQASCHTJABAX-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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (CID 67920244) is propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is COC1=CC(=O)C2CCCC2(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is GEJQASCHTJABAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)18-13(16)14-6-4-5-11(14)12(15)7-10(8-14)17-3/h7,9,11H,4-6,8H2,1-3H3.
What are the key properties of propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-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 propan-2-yl 5-methoxy-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 67920244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).