3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one

C18H26O — CID 114282258

IUPAC3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
SMILESCC(C)C(C(=O)C1CCCc2ccccc21)C(C)C
InChIInChI=1S/C18H26O/c1-12(2)17(13(3)4)18(19)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,12-13,16-17H,7,9,11H2,1-4H3
InChIKeyLICURIYIXITBGR-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.60
Rot. Bonds4

About 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one

3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one (PubChem CID 114282258) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
PubChem CID114282258
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one
SMILESCC(C)C(C(=O)C1CCCc2ccccc21)C(C)C
InChIInChI=1S/C18H26O/c1-12(2)17(13(3)4)18(19)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,12-13,16-17H,7,9,11H2,1-4H3
InChIKeyLICURIYIXITBGR-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-amino-1-(1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 71326492
methyl 3-methyl-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)butanoate
CID 43423445
N-(3-oxobutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 64996915
1,2,3,4-tetrahydronaphthalene-1-carbonyl 1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 87137453
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 79245874
N-(1-amino-1-hydroxyiminopropan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 76948358
N-(4-hydroxy-3-methylbutan-2-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 115734909
2-methyl-3-(1,2,3,4-tetrahydronaphthalene-1-carbonylamino)propanoic acid
CID 62674806
N-(1-cyanoethyl)-N-methyl-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55090369
N-[2-(methylamino)propyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 103512711
N-(3-bromo-2-methylpropyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 114313424
N-[1-(4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55576544

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one?
The IUPAC name of 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one (CID 114282258) is 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one.
What is the SMILES notation for 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one?
The canonical SMILES for 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one is CC(C)C(C(=O)C1CCCc2ccccc21)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one?
The InChIKey is LICURIYIXITBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O/c1-12(2)17(13(3)4)18(19)16-11-7-9-14-8-5-6-10-15(14)16/h5-6,8,10,12-13,16-17H,7,9,11H2,1-4H3.
What are the key properties of 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one?
3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one has a molecular weight of 258.40 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)butan-1-one is sourced from PubChem (CID 114282258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).