2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

C18H28O4 — CID 11130635

IUPAC2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCC(C)COC(=O)C12CCCC1C(=O)C=C(OCC(C)C)C2
InChIInChI=1S/C18H28O4/c1-12(2)10-21-14-8-16(19)15-6-5-7-18(15,9-14)17(20)22-11-13(3)4/h8,12-13,15H,5-7,9-11H2,1-4H3
InChIKeyFYAZPYPCRYGRNG-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.50
Rot. Bonds6

About 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate

2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (PubChem CID 11130635) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
PubChem CID11130635
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate
SMILESCC(C)COC(=O)C12CCCC1C(=O)C=C(OCC(C)C)C2
InChIInChI=1S/C18H28O4/c1-12(2)10-21-14-8-16(19)15-6-5-7-18(15,9-14)17(20)22-11-13(3)4/h8,12-13,15H,5-7,9-11H2,1-4H3
InChIKeyFYAZPYPCRYGRNG-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The IUPAC name of 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate (CID 11130635) is 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is CC(C)COC(=O)C12CCCC1C(=O)C=C(OCC(C)C)C2.
What is the InChIKey of 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
The InChIKey is FYAZPYPCRYGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-12(2)10-21-14-8-16(19)15-6-5-7-18(15,9-14)17(20)22-11-13(3)4/h8,12-13,15H,5-7,9-11H2,1-4H3.
What are the key properties of 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate?
2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(2-methylpropoxy)-7-oxo-2,3,4,7a-tetrahydro-1H-indene-3a-carboxylate is sourced from PubChem (CID 11130635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).