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

C29H50O3 — CID 56676712

IUPAC1-(3,5-dihydroxyphenyl)tricosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h23-25,31-32H,2-22H2,1H3
InChIKeyYAQQPNMBZRWUNX-UHFFFAOYSA-N
MW446.72 g/mol
LogP9.03
Rot. Bonds22

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

1-(3,5-dihydroxyphenyl)tricosan-2-one (PubChem CID 56676712) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)tricosan-2-one.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)tricosan-2-one
PubChem CID56676712
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name1-(3,5-dihydroxyphenyl)tricosan-2-one
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h23-25,31-32H,2-22H2,1H3
InChIKeyYAQQPNMBZRWUNX-UHFFFAOYSA-N
XLogP9.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 59.03
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)tricosan-2-one?
The IUPAC name of 1-(3,5-dihydroxyphenyl)tricosan-2-one (CID 56676712) is 1-(3,5-dihydroxyphenyl)tricosan-2-one.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)tricosan-2-one?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)tricosan-2-one is CCCCCCCCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)tricosan-2-one?
The InChIKey is YAQQPNMBZRWUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h23-25,31-32H,2-22H2,1H3.
What are the key properties of 1-(3,5-dihydroxyphenyl)tricosan-2-one?
1-(3,5-dihydroxyphenyl)tricosan-2-one has a molecular weight of 446.72 g/mol, XLogP of 9.03, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)tricosan-2-one is sourced from PubChem (CID 56676712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).