4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one

C25H32O6 — CID 57313826

IUPAC4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one
SMILESCC(=O)CCc1c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c1CC(C)=O
InChIInChI=1S/C25H32O6/c1-14(26)7-8-20-21(9-15(2)27)23(11-17(4)29)25(13-19(6)31)24(12-18(5)30)22(20)10-16(3)28/h7-13H2,1-6H3
InChIKeyBBBRLJWANXPGOH-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.87
Rot. Bonds13

About 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one

4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one (PubChem CID 57313826) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one
PubChem CID57313826
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one
SMILESCC(=O)CCc1c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c1CC(C)=O
InChIInChI=1S/C25H32O6/c1-14(26)7-8-20-21(9-15(2)27)23(11-17(4)29)25(13-19(6)31)24(12-18(5)30)22(20)10-16(3)28/h7-13H2,1-6H3
InChIKeyBBBRLJWANXPGOH-UHFFFAOYSA-N
XLogP2.87
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one?
The IUPAC name of 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one (CID 57313826) is 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one.
What is the SMILES notation for 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one?
The canonical SMILES for 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one is CC(=O)CCc1c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c(CC(C)=O)c1CC(C)=O.
What is the InChIKey of 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one?
The InChIKey is BBBRLJWANXPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O6/c1-14(26)7-8-20-21(9-15(2)27)23(11-17(4)29)25(13-19(6)31)24(12-18(5)30)22(20)10-16(3)28/h7-13H2,1-6H3.
What are the key properties of 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one?
4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one has a molecular weight of 428.53 g/mol, XLogP of 2.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5,6-pentakis(2-oxopropyl)phenyl]butan-2-one is sourced from PubChem (CID 57313826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).