1-(3,5-dihydroxyphenyl)henicosan-2-one

C27H46O3 — CID 56683379

IUPAC1-(3,5-dihydroxyphenyl)henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3
InChIKeyBENPXLIQKFYNHW-UHFFFAOYSA-N
MW418.66 g/mol
LogP8.25
Rot. Bonds20

About 1-(3,5-dihydroxyphenyl)henicosan-2-one

1-(3,5-dihydroxyphenyl)henicosan-2-one (PubChem CID 56683379) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)henicosan-2-one.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)henicosan-2-one
PubChem CID56683379
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name1-(3,5-dihydroxyphenyl)henicosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3
InChIKeyBENPXLIQKFYNHW-UHFFFAOYSA-N
XLogP8.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(3,5-dihydroxyphenyl)henicosan-2-one?
The IUPAC name of 1-(3,5-dihydroxyphenyl)henicosan-2-one (CID 56683379) is 1-(3,5-dihydroxyphenyl)henicosan-2-one.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)henicosan-2-one?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)henicosan-2-one is CCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)henicosan-2-one?
The InChIKey is BENPXLIQKFYNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)20-24-21-26(29)23-27(30)22-24/h21-23,29-30H,2-20H2,1H3.
What are the key properties of 1-(3,5-dihydroxyphenyl)henicosan-2-one?
1-(3,5-dihydroxyphenyl)henicosan-2-one has a molecular weight of 418.66 g/mol, XLogP of 8.25, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)henicosan-2-one is sourced from PubChem (CID 56683379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).