2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane

C44H80O4 — CID 23466110

IUPAC2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(C2CO2)c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-38-43(39-46-37-41-32-31-33-42(36-41)44-40-48-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,43-44H,3-30,34-35,37-40H2,1-2H3
InChIKeyZYUCPYIJIVAZCI-UHFFFAOYSA-N
MW673.12 g/mol
LogP13.64
Rot. Bonds38

About 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane

2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane (PubChem CID 23466110) has the molecular formula C44H80O4 and a molecular weight of 673.12 g/mol. Its IUPAC name is 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane.

Molecular Properties

Compound Name2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
PubChem CID23466110
Molecular FormulaC44H80O4
Molecular Weight673.12 g/mol
Exact Mass672.61
IUPAC Name2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane
SMILESCCCCCCCCCCCCCCCCOCC(COCc1cccc(C2CO2)c1)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-38-43(39-46-37-41-32-31-33-42(36-41)44-40-48-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,43-44H,3-30,34-35,37-40H2,1-2H3
InChIKeyZYUCPYIJIVAZCI-UHFFFAOYSA-N
XLogP13.64
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.12
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihexadecoxypropoxymethyl)benzaldehyde
CID 23466148
5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane
CID 66990843
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
N-[[3-(hexoxymethyl)phenyl]methyl]cyclopropanamine
CID 62456252
1-[2,3-di(octacosoxy)propoxy]octacosane
CID 139785017
1-[2,3-di(tridecoxy)propoxy]tridecane
CID 71331054
(2S)-2-dodecoxy-3-phenylmethoxypropan-1-amine
CID 134231556
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2-[(2R)-3-hexadecoxy-2-phenylmethoxypropoxy]oxane
CID 10323317
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
1-(hexoxymethyl)-3-methylbenzene
CID 91805813

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane?
The IUPAC name of 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane (CID 23466110) is 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane.
What is the SMILES notation for 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane?
The canonical SMILES for 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane is CCCCCCCCCCCCCCCCOCC(COCc1cccc(C2CO2)c1)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane?
The InChIKey is ZYUCPYIJIVAZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-45-38-43(39-46-37-41-32-31-33-42(36-41)44-40-48-44)47-35-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33,36,43-44H,3-30,34-35,37-40H2,1-2H3.
What are the key properties of 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane?
2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane has a molecular weight of 673.12 g/mol, XLogP of 13.64, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3-dihexadecoxypropoxymethyl)phenyl]oxirane is sourced from PubChem (CID 23466110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).