methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate

C14H14O3 — CID 134861883

IUPACmethyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate
SMILESCOC(=O)C12CC(=O)CC1c1ccccc1C2
InChIInChI=1S/C14H14O3/c1-17-13(16)14-7-9-4-2-3-5-11(9)12(14)6-10(15)8-14/h2-5,12H,6-8H2,1H3
InChIKeyJKJRTDGRSAQUEG-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.85
Rot. Bonds1

About methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate

methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate (PubChem CID 134861883) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate
PubChem CID134861883
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate
SMILESCOC(=O)C12CC(=O)CC1c1ccccc1C2
InChIInChI=1S/C14H14O3/c1-17-13(16)14-7-9-4-2-3-5-11(9)12(14)6-10(15)8-14/h2-5,12H,6-8H2,1H3
InChIKeyJKJRTDGRSAQUEG-UHFFFAOYSA-N
XLogP1.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate?
The IUPAC name of methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate (CID 134861883) is methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate?
The canonical SMILES for methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate is COC(=O)C12CC(=O)CC1c1ccccc1C2.
What is the InChIKey of methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate?
The InChIKey is JKJRTDGRSAQUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-17-13(16)14-7-9-4-2-3-5-11(9)12(14)6-10(15)8-14/h2-5,12H,6-8H2,1H3.
What are the key properties of methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate?
methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,3,4,8b-tetrahydrocyclopenta[a]indene-3a-carboxylate is sourced from PubChem (CID 134861883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).