2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol

C20H32O3 — CID 137432150

IUPAC2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
SMILESCCCCCCCCCC1OC1CCc1ccc(O)c(OC)c1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-18-19(23-18)14-12-16-11-13-17(21)20(15-16)22-2/h11,13,15,18-19,21H,3-10,12,14H2,1-2H3
InChIKeyVRXSYFLIAGHYRG-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.24
Rot. Bonds12

About 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol

2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol (PubChem CID 137432150) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
PubChem CID137432150
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
SMILESCCCCCCCCCC1OC1CCc1ccc(O)c(OC)c1
InChIInChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-18-19(23-18)14-12-16-11-13-17(21)20(15-16)22-2/h11,13,15,18-19,21H,3-10,12,14H2,1-2H3
InChIKeyVRXSYFLIAGHYRG-UHFFFAOYSA-N
XLogP5.24
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[2-[(4R,6R)-6-pentyl-1,3-dioxan-4-yl]ethyl]phenol
CID 163059421
ethane;2-methoxy-4-propylphenol
CID 144852330
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
4-[3-(3-hydroxydodecoxy)propyl]-2-methoxyphenol
CID 137432163
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
2-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-3-ethyloxirane
CID 83938400
2-(4-hydroxy-3-methoxyphenyl)-N-(4-pentylcyclohexyl)acetamide
CID 12004061

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol?
The IUPAC name of 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol (CID 137432150) is 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol.
What is the SMILES notation for 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol?
The canonical SMILES for 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol is CCCCCCCCCC1OC1CCc1ccc(O)c(OC)c1.
What is the InChIKey of 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol?
The InChIKey is VRXSYFLIAGHYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-4-5-6-7-8-9-10-18-19(23-18)14-12-16-11-13-17(21)20(15-16)22-2/h11,13,15,18-19,21H,3-10,12,14H2,1-2H3.
What are the key properties of 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol?
2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol has a molecular weight of 320.47 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol is sourced from PubChem (CID 137432150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).