5-heptadecyl-2,3-dimethoxyphenol

C25H44O3 — CID 11794867

IUPAC5-heptadecyl-2,3-dimethoxyphenol
SMILESCCCCCCCCCCCCCCCCCc1cc(O)c(OC)c(OC)c1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(26)25(28-3)24(21-22)27-2/h20-21,26H,4-19H2,1-3H3
InChIKeyDUTCHLPKVDBLNG-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.82
Rot. Bonds18

About 5-heptadecyl-2,3-dimethoxyphenol

5-heptadecyl-2,3-dimethoxyphenol (PubChem CID 11794867) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is 5-heptadecyl-2,3-dimethoxyphenol.

Molecular Properties

Compound Name5-heptadecyl-2,3-dimethoxyphenol
PubChem CID11794867
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name5-heptadecyl-2,3-dimethoxyphenol
SMILESCCCCCCCCCCCCCCCCCc1cc(O)c(OC)c(OC)c1
InChIInChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(26)25(28-3)24(21-22)27-2/h20-21,26H,4-19H2,1-3H3
InChIKeyDUTCHLPKVDBLNG-UHFFFAOYSA-N
XLogP7.82
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-pentylphenol
CID 22625510
2-ethyl-3-methoxy-5-pentylphenol
CID 123850544
5-[2-(3-hydroxy-4,5-dimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870539
2-(3-hydroxy-4,5-dimethoxyphenyl)ethylazanium
CID 86311037
3-methoxy-2-pentyl-5-propylphenol
CID 134929797
5-[2-(3,5-dimethoxyphenyl)ethyl]-2,3-dimethoxyphenol
CID 171933718
CID 66930918
CID 66930918
5-hexylbenzene-1,2,3-triol
CID 54026211
4-(3-hydroxy-4,5-dimethoxyphenyl)butan-2-one
CID 86067899
2-bromo-1,3-dimethoxy-5-pentylbenzene
CID 14964361
5-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870541
5-(3-aminopropyl)-3-ethoxy-2-methoxyphenol
CID 117323946

Frequently Asked Questions

What is the IUPAC name of 5-heptadecyl-2,3-dimethoxyphenol?
The IUPAC name of 5-heptadecyl-2,3-dimethoxyphenol (CID 11794867) is 5-heptadecyl-2,3-dimethoxyphenol.
What is the SMILES notation for 5-heptadecyl-2,3-dimethoxyphenol?
The canonical SMILES for 5-heptadecyl-2,3-dimethoxyphenol is CCCCCCCCCCCCCCCCCc1cc(O)c(OC)c(OC)c1.
What is the InChIKey of 5-heptadecyl-2,3-dimethoxyphenol?
The InChIKey is DUTCHLPKVDBLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-23(26)25(28-3)24(21-22)27-2/h20-21,26H,4-19H2,1-3H3.
What are the key properties of 5-heptadecyl-2,3-dimethoxyphenol?
5-heptadecyl-2,3-dimethoxyphenol has a molecular weight of 392.62 g/mol, XLogP of 7.82, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptadecyl-2,3-dimethoxyphenol is sourced from PubChem (CID 11794867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).