2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

C15H20O — CID 58124109

IUPAC2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC(C)(C)c1ccc2c(c1)CCCC(=O)C2
InChIInChI=1S/C15H20O/c1-15(2,3)13-8-7-12-10-14(16)6-4-5-11(12)9-13/h7-9H,4-6,10H2,1-3H3
InChIKeyJGZXJNLUEIDYSA-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.43
Rot. Bonds

About 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one

2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (PubChem CID 58124109) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.

Molecular Properties

Compound Name2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
PubChem CID58124109
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
SMILESCC(C)(C)c1ccc2c(c1)CCCC(=O)C2
InChIInChI=1S/C15H20O/c1-15(2,3)13-8-7-12-10-14(16)6-4-5-11(12)9-13/h7-9H,4-6,10H2,1-3H3
InChIKeyJGZXJNLUEIDYSA-UHFFFAOYSA-N
XLogP3.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 158237982
3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 157156221
5-tert-butyl-2,3-dihydro-1H-indene;4-(2,2-dimethylpropyl)-5-methyl-1,3-dioxol-2-one
CID 160686377
3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
CID 13466563
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CID 3052971
2,6-ditert-butyl-1,4-dihydronaphthalene
CID 10263787
6,13-ditert-butyl-4-(chloromethyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 14692240
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6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
5,7,8,9-tetrahydrocyclohepta[c]pyridin-6-one
CID 20546924

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The IUPAC name of 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one (CID 58124109) is 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one.
What is the SMILES notation for 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The canonical SMILES for 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is CC(C)(C)c1ccc2c(c1)CCCC(=O)C2.
What is the InChIKey of 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
The InChIKey is JGZXJNLUEIDYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-15(2,3)13-8-7-12-10-14(16)6-4-5-11(12)9-13/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one?
2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one has a molecular weight of 216.32 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one is sourced from PubChem (CID 58124109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).