2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate

C37H66O4 — CID 101421508

IUPAC2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(OC)c1
InChIInChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(39)41-32-31-34-29-30-35(38)36(33-34)40-2/h29-30,33,38H,3-28,31-32H2,1-2H3
InChIKeyIBIXJJXTTWYJNF-UHFFFAOYSA-N
MW574.93 g/mol
LogP11.65
Rot. Bonds30

About 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate

2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate (PubChem CID 101421508) has the molecular formula C37H66O4 and a molecular weight of 574.93 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
PubChem CID101421508
Molecular FormulaC37H66O4
Molecular Weight574.93 g/mol
Exact Mass574.50
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(OC)c1
InChIInChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(39)41-32-31-34-29-30-35(38)36(33-34)40-2/h29-30,33,38H,3-28,31-32H2,1-2H3
InChIKeyIBIXJJXTTWYJNF-UHFFFAOYSA-N
XLogP11.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.93
LogP ≤ 511.65
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
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
2-(4-hydroxy-3-methoxyphenyl)ethyl 5-methylhexanoate
CID 140538864
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
4-bromobutyl 3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 174513946
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol;nonanoic acid
CID 155414838
N-[(4-hydroxy-3-methoxyphenyl)methyl]nonanamide
CID 2998
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
1-(4-hydroxy-3-methoxyphenyl)hexadecane-3,14-dione
CID 70011892
2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one
CID 11989921
3-(4-hydroxy-3-methoxyphenyl)propanoic acid;propyl 3-(3-methoxy-4-propoxyphenyl)propanoate
CID 161403308

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate (CID 101421508) is 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCc1ccc(O)c(OC)c1.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate?
The InChIKey is IBIXJJXTTWYJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37(39)41-32-31-34-29-30-35(38)36(33-34)40-2/h29-30,33,38H,3-28,31-32H2,1-2H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate?
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate has a molecular weight of 574.93 g/mol, XLogP of 11.65, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate is sourced from PubChem (CID 101421508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).