1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one

C42H74O5 — CID 44571474

IUPAC1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCCCCCCCC)c1O
InChIInChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(43)40-38(45)35-39(46)41(42(40)47)37(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,45-47H,3-34H2,1-2H3
InChIKeyDLVLBFKAZOTDDB-UHFFFAOYSA-N
MW659.05 g/mol
LogP13.69
Rot. Bonds34

About 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one

1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one (PubChem CID 44571474) has the molecular formula C42H74O5 and a molecular weight of 659.05 g/mol. Its IUPAC name is 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
PubChem CID44571474
Molecular FormulaC42H74O5
Molecular Weight659.05 g/mol
Exact Mass658.55
IUPAC Name1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCCCCCCCC)c1O
InChIInChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(43)40-38(45)35-39(46)41(42(40)47)37(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,45-47H,3-34H2,1-2H3
InChIKeyDLVLBFKAZOTDDB-UHFFFAOYSA-N
XLogP13.69
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.05
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
1-(5-dodecanoyl-2,4-dihydroxyphenyl)dodecan-1-one
CID 44588789
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
2-(3,5-dihydroxy-2-octanoylphenyl)acetic acid
CID 10589878
1-[3-[(4-dodecylphenyl)diazenyl]-2,4,6-trihydroxyphenyl]dodecan-1-one
CID 137203291
1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772
hexane;1-[2-hydroxy-4-methyl-6-(2-oxopropyl)phenyl]octan-1-one
CID 145304643
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one?
The IUPAC name of 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one (CID 44571474) is 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one.
What is the SMILES notation for 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one?
The canonical SMILES for 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCCCCCCCC)c1O.
What is the InChIKey of 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one?
The InChIKey is DLVLBFKAZOTDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(43)40-38(45)35-39(46)41(42(40)47)37(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35,45-47H,3-34H2,1-2H3.
What are the key properties of 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one?
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one has a molecular weight of 659.05 g/mol, XLogP of 13.69, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one is sourced from PubChem (CID 44571474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).