1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one

C16H28O — CID 107891225

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C16H28O/c1-3-6-12(2)16(17)15-10-9-13-7-4-5-8-14(13)11-15/h12-15H,3-11H2,1-2H3
InChIKeyJTBTZTROUXFQCA-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.60
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one (PubChem CID 107891225) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one
PubChem CID107891225
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one
SMILESCCCC(C)C(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C16H28O/c1-3-6-12(2)16(17)15-10-9-13-7-4-5-8-14(13)11-15/h12-15H,3-11H2,1-2H3
InChIKeyJTBTZTROUXFQCA-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
CID 114962133
N-(1-hydroxypropan-2-yl)-N-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 112548115
N-[2-(2-chloroethyl)pentyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 106117756
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-ethylcyclohexyl)methanone
CID 114975947
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylic acid;acetic acid
CID 175499528
N-(1-hydroxypentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 115767243
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)butan-1-ol
CID 115780854
2-methyl-1-(thian-2-yl)pentan-1-one
CID 80596492
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
N-(1-amino-4-methylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 106356963
N-(2-hydroxy-3-methylbutyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 109478559
N-[1-(2H-tetrazol-5-yl)butyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxamide
CID 127663131

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one (CID 107891225) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one is CCCC(C)C(=O)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one?
The InChIKey is JTBTZTROUXFQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-3-6-12(2)16(17)15-10-9-13-7-4-5-8-14(13)11-15/h12-15H,3-11H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one has a molecular weight of 236.40 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 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one is sourced from PubChem (CID 107891225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).