[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene

C31H56O2 — CID 118885499

IUPAC[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
SMILESCCCCCCCCCCCCCCCCC(C)OC[C@@H](CC(C)C)OCc1ccccc1
InChIInChI=1S/C31H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29(4)32-27-31(25-28(2)3)33-26-30-23-20-18-21-24-30/h18,20-21,23-24,28-29,31H,5-17,19,22,25-27H2,1-4H3/t29?,31-/m1/s1
InChIKeyYDIQOQUJWZINCK-ZGVDRVBQSA-N
MW460.79 g/mol
LogP9.89
Rot. Bonds23

About [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene

[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene (PubChem CID 118885499) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
PubChem CID118885499
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene
SMILESCCCCCCCCCCCCCCCCC(C)OC[C@@H](CC(C)C)OCc1ccccc1
InChIInChI=1S/C31H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29(4)32-27-31(25-28(2)3)33-26-30-23-20-18-21-24-30/h18,20-21,23-24,28-29,31H,5-17,19,22,25-27H2,1-4H3/t29?,31-/m1/s1
InChIKeyYDIQOQUJWZINCK-ZGVDRVBQSA-N
XLogP9.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-4-methylpentan-2-yl)oxymethylbenzene
CID 155015010
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
4-phenylmethoxynonadecan-1-ol
CID 15735676
1-(7-methyloctyl)-3-[5-(4-methyl-2-phenylmethoxypentoxy)pentyl]benzene
CID 155015067
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
1-decyl-4-[4-(4-phenylmethoxypentyl)phenyl]benzene
CID 139657430
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
1-phenylmethoxydecan-1-ol
CID 152749890
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
4-methyl-2-phenylmethoxypentan-1-ol
CID 53397722
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene?
The IUPAC name of [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene (CID 118885499) is [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene?
The canonical SMILES for [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene is CCCCCCCCCCCCCCCCC(C)OC[C@@H](CC(C)C)OCc1ccccc1.
What is the InChIKey of [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene?
The InChIKey is YDIQOQUJWZINCK-ZGVDRVBQSA-N. The full InChI is InChI=1S/C31H56O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-29(4)32-27-31(25-28(2)3)33-26-30-23-20-18-21-24-30/h18,20-21,23-24,28-29,31H,5-17,19,22,25-27H2,1-4H3/t29?,31-/m1/s1.
What are the key properties of [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene?
[(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene has a molecular weight of 460.79 g/mol, XLogP of 9.89, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-1-octadecan-2-yloxypentan-2-yl]oxymethylbenzene is sourced from PubChem (CID 118885499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).