3,6,6-trimethyl-1,3-diphenylheptan-1-one

C22H28O — CID 102429461

IUPAC3,6,6-trimethyl-1,3-diphenylheptan-1-one
SMILESCC(C)(C)CCC(C)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O/c1-21(2,3)15-16-22(4,19-13-9-6-10-14-19)17-20(23)18-11-7-5-8-12-18/h5-14H,15-17H2,1-4H3
InChIKeyPMPZISGJGVRQQH-UHFFFAOYSA-N
MW308.47 g/mol
LogP6.04
Rot. Bonds6

About 3,6,6-trimethyl-1,3-diphenylheptan-1-one

3,6,6-trimethyl-1,3-diphenylheptan-1-one (PubChem CID 102429461) has the molecular formula C22H28O and a molecular weight of 308.47 g/mol. Its IUPAC name is 3,6,6-trimethyl-1,3-diphenylheptan-1-one.

Molecular Properties

Compound Name3,6,6-trimethyl-1,3-diphenylheptan-1-one
PubChem CID102429461
Molecular FormulaC22H28O
Molecular Weight308.47 g/mol
Exact Mass308.21
IUPAC Name3,6,6-trimethyl-1,3-diphenylheptan-1-one
SMILESCC(C)(C)CCC(C)(CC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28O/c1-21(2,3)15-16-22(4,19-13-9-6-10-14-19)17-20(23)18-11-7-5-8-12-18/h5-14H,15-17H2,1-4H3
InChIKeyPMPZISGJGVRQQH-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-methyl-1,3-diphenylpentan-1-one
CID 102205590
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
3,3-dibromo-1,3-diphenylpropan-1-one
CID 175272967
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
4-chloro-3,3,4-trimethyl-1-phenylpentan-1-one
CID 20642468
3,3,4,4-tetramethyl-1-phenylhex-5-en-1-one
CID 101174071
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
2-phenacyl-2-phenylpropanedial
CID 175444896
methyl 2,2-dimethyl-4-oxo-4-phenylbutanoate
CID 18948507
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
3-methyl-3-phenylpentane-1,5-diol
CID 3019682

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethyl-1,3-diphenylheptan-1-one?
The IUPAC name of 3,6,6-trimethyl-1,3-diphenylheptan-1-one (CID 102429461) is 3,6,6-trimethyl-1,3-diphenylheptan-1-one.
What is the SMILES notation for 3,6,6-trimethyl-1,3-diphenylheptan-1-one?
The canonical SMILES for 3,6,6-trimethyl-1,3-diphenylheptan-1-one is CC(C)(C)CCC(C)(CC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3,6,6-trimethyl-1,3-diphenylheptan-1-one?
The InChIKey is PMPZISGJGVRQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O/c1-21(2,3)15-16-22(4,19-13-9-6-10-14-19)17-20(23)18-11-7-5-8-12-18/h5-14H,15-17H2,1-4H3.
What are the key properties of 3,6,6-trimethyl-1,3-diphenylheptan-1-one?
3,6,6-trimethyl-1,3-diphenylheptan-1-one has a molecular weight of 308.47 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethyl-1,3-diphenylheptan-1-one is sourced from PubChem (CID 102429461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).