1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one

C33H58O3 — CID 91745859

IUPAC1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)c(CCC)c(CCC)c(O)c1CCC
InChIInChI=1S/C33H58O3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(34)31-29(25-8-4)32(35)27(23-6-2)28(24-7-3)33(31)36/h35-36H,5-26H2,1-4H3
InChIKeyRPVFRMYZVCDMBH-UHFFFAOYSA-N
MW502.82 g/mol
LogP10.40
Rot. Bonds23

About 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one

1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one (PubChem CID 91745859) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
PubChem CID91745859
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)c1c(O)c(CCC)c(CCC)c(O)c1CCC
InChIInChI=1S/C33H58O3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(34)31-29(25-8-4)32(35)27(23-6-2)28(24-7-3)33(31)36/h35-36H,5-26H2,1-4H3
InChIKeyRPVFRMYZVCDMBH-UHFFFAOYSA-N
XLogP10.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,6-dihydroxy-2-propylphenyl)octadecan-1-one
CID 91727329
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
3,5-di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
CID 42600341
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
1-(3,4,5-trihydroxyphenyl)nonan-1-one
CID 3063200
chromium(2+);bis(heptanoate)
CID 22759575
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
CID 14160625

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one?
The IUPAC name of 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one (CID 91745859) is 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one.
What is the SMILES notation for 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one?
The canonical SMILES for 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)c1c(O)c(CCC)c(CCC)c(O)c1CCC.
What is the InChIKey of 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one?
The InChIKey is RPVFRMYZVCDMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O3/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-30(34)31-29(25-8-4)32(35)27(23-6-2)28(24-7-3)33(31)36/h35-36H,5-26H2,1-4H3.
What are the key properties of 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one?
1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one has a molecular weight of 502.82 g/mol, XLogP of 10.40, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3,4,6-tripropylphenyl)octadecan-1-one is sourced from PubChem (CID 91745859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).