1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one

C25H32O3 — CID 58053064

IUPAC1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(C(O)c2ccc(C(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32O3/c1-24(2,3)15-21(26)17-7-11-19(12-8-17)23(28)20-13-9-18(10-14-20)22(27)16-25(4,5)6/h7-14,23,28H,15-16H2,1-6H3
InChIKeyYOBLZASJTTTYIQ-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.01
Rot. Bonds6

About 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one

1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one (PubChem CID 58053064) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
PubChem CID58053064
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(C(O)c2ccc(C(=O)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C25H32O3/c1-24(2,3)15-21(26)17-7-11-19(12-8-17)23(28)20-13-9-18(10-14-20)22(27)16-25(4,5)6/h7-14,23,28H,15-16H2,1-6H3
InChIKeyYOBLZASJTTTYIQ-UHFFFAOYSA-N
XLogP6.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one (CID 58053064) is 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(C(O)c2ccc(C(=O)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is YOBLZASJTTTYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-24(2,3)15-21(26)17-7-11-19(12-8-17)23(28)20-13-9-18(10-14-20)22(27)16-25(4,5)6/h7-14,23,28H,15-16H2,1-6H3.
What are the key properties of 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one?
1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 380.53 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3,3-dimethylbutanoyl)phenyl]-hydroxymethyl]phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 58053064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).