2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone

C21H30O — CID 70944499

IUPAC2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
SMILESCC12CCCCC(CC1)CC(CC(=O)c1ccccc1)CC2
InChIInChI=1S/C21H30O/c1-21-12-6-5-7-17(10-13-21)15-18(11-14-21)16-20(22)19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3
InChIKeyPTFDSKAOAQSTDN-UHFFFAOYSA-N
MW298.47 g/mol
LogP6.04
Rot. Bonds3

About 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone

2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone (PubChem CID 70944499) has the molecular formula C21H30O and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
PubChem CID70944499
Molecular FormulaC21H30O
Molecular Weight298.47 g/mol
Exact Mass298.23
IUPAC Name2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone
SMILESCC12CCCCC(CC1)CC(CC(=O)c1ccccc1)CC2
InChIInChI=1S/C21H30O/c1-21-12-6-5-7-17(10-13-21)15-18(11-14-21)16-20(22)19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3
InChIKeyPTFDSKAOAQSTDN-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone?
The IUPAC name of 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone (CID 70944499) is 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone.
What is the SMILES notation for 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone?
The canonical SMILES for 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone is CC12CCCCC(CC1)CC(CC(=O)c1ccccc1)CC2.
What is the InChIKey of 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone?
The InChIKey is PTFDSKAOAQSTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O/c1-21-12-6-5-7-17(10-13-21)15-18(11-14-21)16-20(22)19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3.
What are the key properties of 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone?
2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone has a molecular weight of 298.47 g/mol, XLogP of 6.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-3-bicyclo[4.4.2]dodecanyl)-1-phenylethanone is sourced from PubChem (CID 70944499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).