1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one

C14H22O — CID 67925640

IUPAC1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCCC2CCCC=C21
InChIInChI=1S/C14H22O/c1-10(2)14(15)13-9-5-7-11-6-3-4-8-12(11)13/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyKWYILPJBFKSMDE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.74
Rot. Bonds2

About 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one

1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one (PubChem CID 67925640) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one
PubChem CID67925640
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1CCCC2CCCC=C21
InChIInChI=1S/C14H22O/c1-10(2)14(15)13-9-5-7-11-6-3-4-8-12(11)13/h8,10-11,13H,3-7,9H2,1-2H3
InChIKeyKWYILPJBFKSMDE-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one (CID 67925640) is 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one is CC(C)C(=O)C1CCCC2CCCC=C21.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one?
The InChIKey is KWYILPJBFKSMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10(2)14(15)13-9-5-7-11-6-3-4-8-12(11)13/h8,10-11,13H,3-7,9H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one?
1-(1,2,3,4,4a,5,6,7-octahydronaphthalen-1-yl)-2-methylpropan-1-one has a molecular weight of 206.33 g/mol, XLogP of 3.74, 2 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-octahydronaphthalen-1-yl)-2-methylpropan-1-one is sourced from PubChem (CID 67925640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).