tert-butyl cyclohepta[f]indene-5-carboxylate

C19H18O2 — CID 154457537

IUPACtert-butyl cyclohepta[f]indene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc2cc3cccc3cc12
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-5-4-7-15-11-13-8-6-9-14(13)12-17(15)16/h4-12H,1-3H3
InChIKeyOQMYGAUHUVFTIV-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.95
Rot. Bonds1

About tert-butyl cyclohepta[f]indene-5-carboxylate

tert-butyl cyclohepta[f]indene-5-carboxylate (PubChem CID 154457537) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl cyclohepta[f]indene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl cyclohepta[f]indene-5-carboxylate
PubChem CID154457537
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Nametert-butyl cyclohepta[f]indene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccccc2cc3cccc3cc12
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-5-4-7-15-11-13-8-6-9-14(13)12-17(15)16/h4-12H,1-3H3
InChIKeyOQMYGAUHUVFTIV-UHFFFAOYSA-N
XLogP4.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl cyclohepta[f]indene-5-carboxylate?
The IUPAC name of tert-butyl cyclohepta[f]indene-5-carboxylate (CID 154457537) is tert-butyl cyclohepta[f]indene-5-carboxylate.
What is the SMILES notation for tert-butyl cyclohepta[f]indene-5-carboxylate?
The canonical SMILES for tert-butyl cyclohepta[f]indene-5-carboxylate is CC(C)(C)OC(=O)c1ccccc2cc3cccc3cc12.
What is the InChIKey of tert-butyl cyclohepta[f]indene-5-carboxylate?
The InChIKey is OQMYGAUHUVFTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2,3)21-18(20)16-10-5-4-7-15-11-13-8-6-9-14(13)12-17(15)16/h4-12H,1-3H3.
What are the key properties of tert-butyl cyclohepta[f]indene-5-carboxylate?
tert-butyl cyclohepta[f]indene-5-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl cyclohepta[f]indene-5-carboxylate is sourced from PubChem (CID 154457537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).