1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one

C40H64O2 — CID 158856383

IUPAC1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C31H46O.C9H18O/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-7(2)5-9(10)6-8(3)4/h13-16,19-20H,17-18H2,1-12H3;7-8H,5-6H2,1-4H3
InChIKeyJACJJAVEAUWHEK-UHFFFAOYSA-N
MW576.95 g/mol
LogP10.88
Rot. Bonds8

About 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one

1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one (PubChem CID 158856383) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one.

Molecular Properties

Compound Name1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one
PubChem CID158856383
Molecular FormulaC40H64O2
Molecular Weight576.95 g/mol
Exact Mass576.49
IUPAC Name1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one
SMILESCC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)CC(=O)CC(C)C
InChIInChI=1S/C31H46O.C9H18O/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-7(2)5-9(10)6-8(3)4/h13-16,19-20H,17-18H2,1-12H3;7-8H,5-6H2,1-4H3
InChIKeyJACJJAVEAUWHEK-UHFFFAOYSA-N
XLogP10.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one?
The IUPAC name of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one (CID 158856383) is 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one.
What is the SMILES notation for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one?
The canonical SMILES for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one is CC(C)(C)c1cc(CC(=O)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.CC(C)CC(=O)CC(C)C.
What is the InChIKey of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one?
The InChIKey is JACJJAVEAUWHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O.C9H18O/c1-28(2,3)23-13-21(14-24(19-23)29(4,5)6)17-27(32)18-22-15-25(30(7,8)9)20-26(16-22)31(10,11)12;1-7(2)5-9(10)6-8(3)4/h13-16,19-20H,17-18H2,1-12H3;7-8H,5-6H2,1-4H3.
What are the key properties of 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one?
1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one has a molecular weight of 576.95 g/mol, XLogP of 10.88, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one is sourced from PubChem (CID 158856383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).