2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one

C28H44O4 — CID 135353761

IUPAC2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h20,30-31H,4-19H2,1-3H3
InChIKeyAPAADSBWDKGDLJ-UHFFFAOYSA-N
MW444.66 g/mol
LogP8.23
Rot. Bonds16

About 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one

2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one (PubChem CID 135353761) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one.

Molecular Properties

Compound Name2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
PubChem CID135353761
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1
InChIInChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h20,30-31H,4-19H2,1-3H3
InChIKeyAPAADSBWDKGDLJ-UHFFFAOYSA-N
XLogP8.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one?
The IUPAC name of 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one (CID 135353761) is 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one.
What is the SMILES notation for 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one?
The canonical SMILES for 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one is CCCCCCCCCCCCCCCCCc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1.
What is the InChIKey of 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one?
The InChIKey is APAADSBWDKGDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-24(29)25-27(31)21(2)26(30)22(3)28(25)32-23/h20,30-31H,4-19H2,1-3H3.
What are the key properties of 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one?
2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one has a molecular weight of 444.66 g/mol, XLogP of 8.23, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-5,7-dihydroxy-6,8-dimethylchromen-4-one is sourced from PubChem (CID 135353761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).