tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate

C18H22O3 — CID 102319397

IUPACtert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCC1CC(=O)c1ccccc12
InChIInChI=1S/C18H22O3/c1-17(2,3)21-16(20)18-10-6-7-12(18)11-15(19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyWEDFGLDMRRVMAP-UHFFFAOYSA-N
MW286.37 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate

tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate (PubChem CID 102319397) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
PubChem CID102319397
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Nametert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate
SMILESCC(C)(C)OC(=O)C12CCCC1CC(=O)c1ccccc12
InChIInChI=1S/C18H22O3/c1-17(2,3)21-16(20)18-10-6-7-12(18)11-15(19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeyWEDFGLDMRRVMAP-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate?
The IUPAC name of tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate (CID 102319397) is tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate is CC(C)(C)OC(=O)C12CCCC1CC(=O)c1ccccc12.
What is the InChIKey of tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate?
The InChIKey is WEDFGLDMRRVMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2,3)21-16(20)18-10-6-7-12(18)11-15(19)13-8-4-5-9-14(13)18/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate?
tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate has a molecular weight of 286.37 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-9b-carboxylate is sourced from PubChem (CID 102319397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).