5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one

C15H26O — CID 71319236

IUPAC5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H26O/c1-10(11(2)16)5-8-14-12-6-7-13(9-12)15(14,3)4/h10,12-14H,5-9H2,1-4H3
InChIKeyXJUGSPPKYPCAPC-UHFFFAOYSA-N
MW222.37 g/mol
LogP4.06
Rot. Bonds4

About 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one

5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one (PubChem CID 71319236) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
PubChem CID71319236
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one
SMILESCC(=O)C(C)CCC1C2CCC(C2)C1(C)C
InChIInChI=1S/C15H26O/c1-10(11(2)16)5-8-14-12-6-7-13(9-12)15(14,3)4/h10,12-14H,5-9H2,1-4H3
InChIKeyXJUGSPPKYPCAPC-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,5-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentan-3-ol
CID 21332842
3-[(1R,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]propanoic acid
CID 14779202
2-[(1S,2R,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanol
CID 102267718
3-(2-chloroethyl)-2,2-dimethylbicyclo[2.2.1]heptane
CID 50741626
(E)-5-[(1S,2R,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]pent-3-en-2-one
CID 19181326
3-[1-chloro-5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)pentyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 173445748
2-[2-[1,7-bis(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)heptan-4-ylamino]ethylamino]propane-1,3-diol
CID 21390620
3-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl]-2,2-dimethylbicyclo[2.2.1]heptane
CID 54247080
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
(1S,3S,4R)-2,2-dimethyl-3-(2-propoxyethyl)bicyclo[2.2.1]heptane
CID 95241864
[acetyloxy-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl] acetate
CID 14335936
(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl formate
CID 131856690

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one?
The IUPAC name of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one (CID 71319236) is 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one.
What is the SMILES notation for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one?
The canonical SMILES for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one is CC(=O)C(C)CCC1C2CCC(C2)C1(C)C.
What is the InChIKey of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one?
The InChIKey is XJUGSPPKYPCAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O/c1-10(11(2)16)5-8-14-12-6-7-13(9-12)15(14,3)4/h10,12-14H,5-9H2,1-4H3.
What are the key properties of 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one?
5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one has a molecular weight of 222.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methylpentan-2-one is sourced from PubChem (CID 71319236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).