1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one

C14H24O — CID 21424309

IUPAC1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one
SMILESCCC(=O)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C14H24O/c1-4-12(15)8-6-10-5-7-11-9-13(10)14(11,2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyWRCCRBFEHMSCNK-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.82
Rot. Bonds4

About 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one

1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one (PubChem CID 21424309) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one.

Molecular Properties

Compound Name1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one
PubChem CID21424309
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one
SMILESCCC(=O)CCC1CCC2CC1C2(C)C
InChIInChI=1S/C14H24O/c1-4-12(15)8-6-10-5-7-11-9-13(10)14(11,2)3/h10-11,13H,4-9H2,1-3H3
InChIKeyWRCCRBFEHMSCNK-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)butan-2-one
CID 134964412
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium
CID 90645928
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl prop-2-enoate
CID 102248229
2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethylsulfanyl]ethanol
CID 19762350
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
2-[carboxymethyl-[[(1R,2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]acetic acid
CID 129207061
2-[carboxymethyl-[[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]acetic acid
CID 129207133
2-[carboxymethyl-[[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]amino]acetic acid
CID 146185996
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methoxycarbonyl]carbamate
CID 16732805

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one?
The IUPAC name of 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one (CID 21424309) is 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one.
What is the SMILES notation for 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one?
The canonical SMILES for 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one is CCC(=O)CCC1CCC2CC1C2(C)C.
What is the InChIKey of 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one?
The InChIKey is WRCCRBFEHMSCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-4-12(15)8-6-10-5-7-11-9-13(10)14(11,2)3/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one?
1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one has a molecular weight of 208.34 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)pentan-3-one is sourced from PubChem (CID 21424309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).