tert-butyl azulene-5-carboxylate

C15H16O2 — CID 67371592

IUPACtert-butyl azulene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2cccc-2c1
InChIInChI=1S/C15H16O2/c1-15(2,3)17-14(16)13-9-5-7-11-6-4-8-12(11)10-13/h4-10H,1-3H3
InChIKeyJLOYYQBBYUYRRG-UHFFFAOYSA-N
MW228.29 g/mol
LogP3.75
Rot. Bonds1

About tert-butyl azulene-5-carboxylate

tert-butyl azulene-5-carboxylate (PubChem CID 67371592) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl azulene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl azulene-5-carboxylate
PubChem CID67371592
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Nametert-butyl azulene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cccc2cccc-2c1
InChIInChI=1S/C15H16O2/c1-15(2,3)17-14(16)13-9-5-7-11-6-4-8-12(11)10-13/h4-10H,1-3H3
InChIKeyJLOYYQBBYUYRRG-UHFFFAOYSA-N
XLogP3.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-(3-formylphenyl)benzoate
CID 155970467
tert-butyl 3-[3-(bromomethyl)phenyl]benzoate
CID 10688979
tert-butyl 3-(3-formyl-4-phenylphenyl)benzoate
CID 162415496
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl 3-(3-methylpyridin-1-ium-2-yl)benzoate hydroxide
CID 155885402
CID 162139404
CID 162139404
tert-butyl 3-(3-phenyl-4-pyridinyl)benzoate
CID 174627980
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
tert-butyl 3-(3-fluorophenyl)-5-hydroxybenzoate
CID 67339884

Frequently Asked Questions

What is the IUPAC name of tert-butyl azulene-5-carboxylate?
The IUPAC name of tert-butyl azulene-5-carboxylate (CID 67371592) is tert-butyl azulene-5-carboxylate.
What is the SMILES notation for tert-butyl azulene-5-carboxylate?
The canonical SMILES for tert-butyl azulene-5-carboxylate is CC(C)(C)OC(=O)c1cccc2cccc-2c1.
What is the InChIKey of tert-butyl azulene-5-carboxylate?
The InChIKey is JLOYYQBBYUYRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c1-15(2,3)17-14(16)13-9-5-7-11-6-4-8-12(11)10-13/h4-10H,1-3H3.
What are the key properties of tert-butyl azulene-5-carboxylate?
tert-butyl azulene-5-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azulene-5-carboxylate is sourced from PubChem (CID 67371592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).