[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene

C29H52O3 — CID 90477512

IUPAC[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COCc1ccccc1)OC
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-26-29(30-2)27-32-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m1/s1
InChIKeyRRIJQHDAINYAFG-GDLZYMKVSA-N
MW448.73 g/mol
LogP8.50
Rot. Bonds24

About [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene

[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene (PubChem CID 90477512) has the molecular formula C29H52O3 and a molecular weight of 448.73 g/mol. Its IUPAC name is [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene.

Molecular Properties

Compound Name[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene
PubChem CID90477512
Molecular FormulaC29H52O3
Molecular Weight448.73 g/mol
Exact Mass448.39
IUPAC Name[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COCc1ccccc1)OC
InChIInChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-26-29(30-2)27-32-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m1/s1
InChIKeyRRIJQHDAINYAFG-GDLZYMKVSA-N
XLogP8.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.73
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene 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

Styrene Oxide
CID 7276
(S)-styrene oxide
CID 114946
1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
Benzyl ethyl ether
CID 10873
2-(Benzyloxy) ethanol
CID 12141
Benzyl butyl ether
CID 61134
alpha-Methylbenzyl formate
CID 346286
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzaldehyde propylene glycol acetal
CID 595928
Benzyl methyl ether
CID 10869

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene?
The IUPAC name of [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene (CID 90477512) is [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene.
What is the SMILES notation for [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene?
The canonical SMILES for [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene is CCCCCCCCCCCCCCCCCCOC[C@H](COCc1ccccc1)OC.
What is the InChIKey of [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene?
The InChIKey is RRIJQHDAINYAFG-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H52O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31-26-29(30-2)27-32-25-28-22-19-18-20-23-28/h18-20,22-23,29H,3-17,21,24-27H2,1-2H3/t29-/m1/s1.
What are the key properties of [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene?
[(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene has a molecular weight of 448.73 g/mol, XLogP of 8.50, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methoxy-3-octadecoxypropoxy]methylbenzene is sourced from PubChem (CID 90477512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).