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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Related Compounds

Genistein
CID 5280961
Octabenzone
CID 15797
Apigenin
CID 5280443
2-Hydroxy-4-methoxybenzophenone
CID 4632
Naringenin
CID 439246
Formononetin
CID 5280378
Kaempferol
CID 5280863
Daidzein
CID 5281708
Chrysin
CID 5281607
Usnic Acid
CID 5646
Paeonol
CID 11092
Galangin
CID 5281616

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).