4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

C14H20O2 — CID 24975861

IUPAC4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)CCC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C14H20O2/c1-11(15)5-8-14-7-3-2-4-12(14)10-13(16)6-9-14/h10H,2-9H2,1H3
InChIKeyNOFHYYNCQBEJHQ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.21
Rot. Bonds3

About 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one

4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (PubChem CID 24975861) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
PubChem CID24975861
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
SMILESCC(=O)CCC12CCCCC1=CC(=O)CC2
InChIInChI=1S/C14H20O2/c1-11(15)5-8-14-7-3-2-4-12(14)10-13(16)6-9-14/h10H,2-9H2,1H3
InChIKeyNOFHYYNCQBEJHQ-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11401118
2-(7-oxo-1,2,3,4,5,6-hexahydronaphthalen-4a-yl)ethyl methanesulfonate
CID 102215188
2-(6-oxo-2,3,4,5-tetrahydro-1H-inden-3a-yl)acetonitrile
CID 10583394
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123
(4aR)-7-oxo-1,2,3,4,5,6-hexahydronaphthalene-4a-carboxylic acid
CID 13094704
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
ethyl 3-[(4aS)-4,7-dioxo-2,3,5,6-tetrahydro-1H-naphthalen-4a-yl]propanoate
CID 138975493
hexane-2,5-dione;3-methylcyclopent-2-en-1-one
CID 158719806
4-(1-aminocyclopentyl)butan-2-one
CID 59453961
4-(1-acetylcyclopentyl)butan-2-one
CID 123974619
[(4aR)-7-methylidene-1,2,3,4,5,6-hexahydronaphthalen-4a-yl]methanol
CID 10261661

Frequently Asked Questions

What is the IUPAC name of 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The IUPAC name of 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one (CID 24975861) is 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one.
What is the SMILES notation for 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The canonical SMILES for 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is CC(=O)CCC12CCCCC1=CC(=O)CC2.
What is the InChIKey of 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
The InChIKey is NOFHYYNCQBEJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-11(15)5-8-14-7-3-2-4-12(14)10-13(16)6-9-14/h10H,2-9H2,1H3.
What are the key properties of 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one?
4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-(3-oxobutyl)-3,4,5,6,7,8-hexahydronaphthalen-2-one is sourced from PubChem (CID 24975861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).