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

C13H22O — CID 114962133

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
SMILESCCC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C13H22O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h10-12H,2-9H2,1H3
InChIKeyQLPYJSORBLGJLD-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.57
Rot. Bonds2

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

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one (PubChem CID 114962133) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
PubChem CID114962133
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one
SMILESCCC(=O)C1CCC2CCCCC2C1
InChIInChI=1S/C13H22O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h10-12H,2-9H2,1H3
InChIKeyQLPYJSORBLGJLD-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-methylbut-3-en-1-one
CID 115780574
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978305
1-[4-(4-cyclohexylcyclohexyl)-2-methylcyclohexyl]propan-1-one
CID 70870211
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
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-methoxy-4-methylpentan-1-one
CID 103024464
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-methylpentan-1-one
CID 107891225
(3R,4aR,9aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-3-carboxylic acid
CID 131049059
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792612
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(cyclohexyl)methanone
CID 114962205
[2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-oxoethyl]-bis(3-methoxy-3-oxopropyl)sulfanium
CID 58841727
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-phenylpropan-1-one
CID 114962878

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one (CID 114962133) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one is CCC(=O)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one?
The InChIKey is QLPYJSORBLGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-2-13(14)12-8-7-10-5-3-4-6-11(10)9-12/h10-12H,2-9H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one has a molecular weight of 194.32 g/mol, XLogP of 3.57, 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,5,6,7,8,8a-decahydronaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 114962133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).