1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one

C24H40O4 — CID 171120738

IUPAC1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(OC)cc(O)c(C)c1O
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-22(28-3)18-21(26)19(2)24(23)27/h18,26-27H,4-17H2,1-3H3
InChIKeyGGRREXDQHDWFAK-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.08
Rot. Bonds16

About 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one

1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one (PubChem CID 171120738) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
PubChem CID171120738
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c(OC)cc(O)c(C)c1O
InChIInChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-22(28-3)18-21(26)19(2)24(23)27/h18,26-27H,4-17H2,1-3H3
InChIKeyGGRREXDQHDWFAK-UHFFFAOYSA-N
XLogP7.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.08
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

1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-2-hydroxyethanone
CID 91352605
1-(6-hydroxy-2,3,4-trimethoxyphenyl)octan-1-one
CID 14873632
1-(2,4,6-trimethoxyphenyl)dodecan-1-one
CID 11617254
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
4-butyl-5-methoxy-2-methylbenzene-1,3-diol
CID 143238612
1-(2,4,6-trihydroxy-3-octadecanoylphenyl)octadecan-1-one
CID 44571474
1-(2,4,6-trihydroxyphenyl)hexadecan-1-one
CID 23426751
butyl 4-hydroxy-6-methoxy-2,3-dimethylbenzoate
CID 176829282
1-(2-methoxy-5-methylphenyl)undecan-1-one
CID 114968931
1-(2-hydroxy-3,4-dimethoxy-6-phenylmethoxyphenyl)dodecan-1-one
CID 14873626
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
1-(2,6-dihydroxy-4-methoxyphenyl)pentan-1-one
CID 71367224

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one?
The IUPAC name of 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one (CID 171120738) is 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one.
What is the SMILES notation for 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one?
The canonical SMILES for 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1c(OC)cc(O)c(C)c1O.
What is the InChIKey of 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one?
The InChIKey is GGRREXDQHDWFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(25)23-22(28-3)18-21(26)19(2)24(23)27/h18,26-27H,4-17H2,1-3H3.
What are the key properties of 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one?
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one has a molecular weight of 392.58 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one is sourced from PubChem (CID 171120738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).