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

C16H28O — CID 67892439

IUPAC2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
SMILESCCC(=O)C(C)CC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C16H28O/c1-6-15(17)10(2)7-12-8-13-9-14(11(12)3)16(13,4)5/h10-14H,6-9H2,1-5H3
InChIKeyVAJUHIXBTAMPMR-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.31
Rot. Bonds4

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

2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one (PubChem CID 67892439) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one.

Molecular Properties

Compound Name2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
PubChem CID67892439
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one
SMILESCCC(=O)C(C)CC1CC2CC(C1C)C2(C)C
InChIInChI=1S/C16H28O/c1-6-15(17)10(2)7-12-8-13-9-14(11(12)3)16(13,4)5/h10-14H,6-9H2,1-5H3
InChIKeyVAJUHIXBTAMPMR-UHFFFAOYSA-N
XLogP4.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one?
The IUPAC name of 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one (CID 67892439) is 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one.
What is the SMILES notation for 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one?
The canonical SMILES for 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one is CCC(=O)C(C)CC1CC2CC(C1C)C2(C)C.
What is the InChIKey of 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one?
The InChIKey is VAJUHIXBTAMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-6-15(17)10(2)7-12-8-13-9-14(11(12)3)16(13,4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one?
2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one has a molecular weight of 236.40 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)pentan-3-one is sourced from PubChem (CID 67892439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).