3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one

C18H26O — CID 13466563

IUPAC3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
SMILESCC(C)(C)c1ccc2c(c1)CC(C(C)(C)C)C(=O)C2
InChIInChI=1S/C18H26O/c1-17(2,3)14-8-7-12-11-16(19)15(18(4,5)6)10-13(12)9-14/h7-9,15H,10-11H2,1-6H3
InChIKeyHFGXJUDHRIXHLA-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.31
Rot. Bonds

About 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one

3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one (PubChem CID 13466563) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
PubChem CID13466563
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one
SMILESCC(C)(C)c1ccc2c(c1)CC(C(C)(C)C)C(=O)C2
InChIInChI=1S/C18H26O/c1-17(2,3)14-8-7-12-11-16(19)15(18(4,5)6)10-13(12)9-14/h7-9,15H,10-11H2,1-6H3
InChIKeyHFGXJUDHRIXHLA-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2E)-5-tert-butyl-2-hydroxyimino-3H-inden-1-one
CID 24777654
2,6-ditert-butyl-1,4-dihydronaphthalene
CID 10263787
2,2,5-tritert-butyl-1,3-dihydroindene
CID 165164993
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CID 90310317
5-tert-butyl-2,3-dihydro-1H-indene
CID 15271758
6-tert-butyl-2,3-dihydro-1H-indol-2-ol
CID 146620775
3-tert-butyl-7-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 157184416
2-(7-tert-butyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 82384252
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CID 58591214
(3aS,8bR)-7-tert-butyl-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The IUPAC name of 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one (CID 13466563) is 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one.
What is the SMILES notation for 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The canonical SMILES for 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one is CC(C)(C)c1ccc2c(c1)CC(C(C)(C)C)C(=O)C2.
What is the InChIKey of 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one?
The InChIKey is HFGXJUDHRIXHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-17(2,3)14-8-7-12-11-16(19)15(18(4,5)6)10-13(12)9-14/h7-9,15H,10-11H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one?
3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one has a molecular weight of 258.40 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-3,4-dihydro-1H-naphthalen-2-one is sourced from PubChem (CID 13466563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).