2,3-ditert-butylinden-1-one

C17H22O — CID 134993550

IUPAC2,3-ditert-butylinden-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)c2ccccc2C1=O
InChIInChI=1S/C17H22O/c1-16(2,3)13-11-9-7-8-10-12(11)15(18)14(13)17(4,5)6/h7-10H,1-6H3
InChIKeyJCVWDCPTYCVSRL-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.73
Rot. Bonds

About 2,3-ditert-butylinden-1-one

2,3-ditert-butylinden-1-one (PubChem CID 134993550) has the molecular formula C17H22O and a molecular weight of 242.36 g/mol. Its IUPAC name is 2,3-ditert-butylinden-1-one.

Molecular Properties

Compound Name2,3-ditert-butylinden-1-one
PubChem CID134993550
Molecular FormulaC17H22O
Molecular Weight242.36 g/mol
Exact Mass242.17
IUPAC Name2,3-ditert-butylinden-1-one
SMILESCC(C)(C)C1=C(C(C)(C)C)c2ccccc2C1=O
InChIInChI=1S/C17H22O/c1-16(2,3)13-11-9-7-8-10-12(11)15(18)14(13)17(4,5)6/h7-10H,1-6H3
InChIKeyJCVWDCPTYCVSRL-UHFFFAOYSA-N
XLogP4.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(4E)-2-tert-butyl-4-[(2E)-2-(3-tert-butyl-4-oxonaphthalen-1-ylidene)ethylidene]naphthalen-1-one
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anthracene-9,10-dione;hydrate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylinden-1-one?
The IUPAC name of 2,3-ditert-butylinden-1-one (CID 134993550) is 2,3-ditert-butylinden-1-one.
What is the SMILES notation for 2,3-ditert-butylinden-1-one?
The canonical SMILES for 2,3-ditert-butylinden-1-one is CC(C)(C)C1=C(C(C)(C)C)c2ccccc2C1=O.
What is the InChIKey of 2,3-ditert-butylinden-1-one?
The InChIKey is JCVWDCPTYCVSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O/c1-16(2,3)13-11-9-7-8-10-12(11)15(18)14(13)17(4,5)6/h7-10H,1-6H3.
What are the key properties of 2,3-ditert-butylinden-1-one?
2,3-ditert-butylinden-1-one has a molecular weight of 242.36 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylinden-1-one is sourced from PubChem (CID 134993550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).