(4-hydroxy-3-methoxyphenyl)methyl tridecanoate

C21H34O4 — CID 25120035

IUPAC(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCc1ccc(O)c(OC)c1
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(23)25-17-18-14-15-19(22)20(16-18)24-2/h14-16,22H,3-13,17H2,1-2H3
InChIKeyCKXHFJMCISNIFA-UHFFFAOYSA-N
MW350.50 g/mol
LogP5.76
Rot. Bonds14

About (4-hydroxy-3-methoxyphenyl)methyl tridecanoate

(4-hydroxy-3-methoxyphenyl)methyl tridecanoate (PubChem CID 25120035) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is (4-hydroxy-3-methoxyphenyl)methyl tridecanoate.

Molecular Properties

Compound Name(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
PubChem CID25120035
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCc1ccc(O)c(OC)c1
InChIInChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(23)25-17-18-14-15-19(22)20(16-18)24-2/h14-16,22H,3-13,17H2,1-2H3
InChIKeyCKXHFJMCISNIFA-UHFFFAOYSA-N
XLogP5.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
(4-hydroxy-3-methoxyphenyl)methyl 10-methylundecanoate
CID 68603374
benzyl 4-hydroxy-3-methoxynonanoate;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 129308074
(4-ethoxy-3-methoxyphenyl)methyl hexanoate
CID 78841902
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
(4-hydroxy-3-methoxyphenyl)methyl 2-aminoacetate
CID 175589732
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
(3-methoxyphenyl)methyl hexadecanoate
CID 23119633
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CID 11989921

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methoxyphenyl)methyl tridecanoate?
The IUPAC name of (4-hydroxy-3-methoxyphenyl)methyl tridecanoate (CID 25120035) is (4-hydroxy-3-methoxyphenyl)methyl tridecanoate.
What is the SMILES notation for (4-hydroxy-3-methoxyphenyl)methyl tridecanoate?
The canonical SMILES for (4-hydroxy-3-methoxyphenyl)methyl tridecanoate is CCCCCCCCCCCCC(=O)OCc1ccc(O)c(OC)c1.
What is the InChIKey of (4-hydroxy-3-methoxyphenyl)methyl tridecanoate?
The InChIKey is CKXHFJMCISNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-21(23)25-17-18-14-15-19(22)20(16-18)24-2/h14-16,22H,3-13,17H2,1-2H3.
What are the key properties of (4-hydroxy-3-methoxyphenyl)methyl tridecanoate?
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate has a molecular weight of 350.50 g/mol, XLogP of 5.76, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methoxyphenyl)methyl tridecanoate is sourced from PubChem (CID 25120035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).