4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one

C19H28O5 — CID 88510407

IUPAC4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one
SMILESCc1c(O)c(C(=O)CCC(C)C)c(O)c(C(=O)CCC(C)C)c1O
InChIInChI=1S/C19H28O5/c1-10(2)6-8-13(20)15-17(22)12(5)18(23)16(19(15)24)14(21)9-7-11(3)4/h10-11,22-24H,6-9H2,1-5H3
InChIKeyZHNVMKKPVXTHBV-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.35
Rot. Bonds8

About 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one

4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one (PubChem CID 88510407) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one
PubChem CID88510407
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one
SMILESCc1c(O)c(C(=O)CCC(C)C)c(O)c(C(=O)CCC(C)C)c1O
InChIInChI=1S/C19H28O5/c1-10(2)6-8-13(20)15-17(22)12(5)18(23)16(19(15)24)14(21)9-7-11(3)4/h10-11,22-24H,6-9H2,1-5H3
InChIKeyZHNVMKKPVXTHBV-UHFFFAOYSA-N
XLogP4.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one?
The IUPAC name of 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one (CID 88510407) is 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one.
What is the SMILES notation for 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one?
The canonical SMILES for 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one is Cc1c(O)c(C(=O)CCC(C)C)c(O)c(C(=O)CCC(C)C)c1O.
What is the InChIKey of 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one?
The InChIKey is ZHNVMKKPVXTHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-10(2)6-8-13(20)15-17(22)12(5)18(23)16(19(15)24)14(21)9-7-11(3)4/h10-11,22-24H,6-9H2,1-5H3.
What are the key properties of 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one?
4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one has a molecular weight of 336.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(4-methylpentanoyl)phenyl]pentan-1-one is sourced from PubChem (CID 88510407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).