2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

C10H16O — CID 11038

IUPAC2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1C(=O)CC2CC1C2(C)C
InChIInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3
InChIKeyMQPHVIPKLRXGDJ-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds

About 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one

2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 11038) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
PubChem CID11038
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
SMILESCC1C(=O)CC2CC1C2(C)C
InChIInChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3
InChIKeyMQPHVIPKLRXGDJ-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Isopinocamphone
CID 84532
Pinocamphone
CID 6427105
Nopinone
CID 32735
2(1H)-Naphthalenone, octahydro-6-(1-methylethyl)-
CID 118134
(-)-Valeranone
CID 10198387
(1R,5S)-6,6-Dimethylbicyclo[3.1.1]heptan-2-one
CID 10313167
4-(2,6,6-Trimethylcyclohexyl)butan-2-one
CID 110787
4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 527498
Myrtanal
CID 165266
[1,1'-Bicyclohexyl]-4-one,4'-propyl-,
CID 4354185
Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
CID 114442
4-Ethyloctahydro-8-methyl-1(2H)-naphthalenone
CID 23103000

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one (CID 11038) is 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is CC1C(=O)CC2CC1C2(C)C.
What is the InChIKey of 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is MQPHVIPKLRXGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one?
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 152.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 11038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).