1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene

C28H42O2 — CID 139721951

IUPAC1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ccc(O[C@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C28H42O2/c1-5-7-9-11-13-23(3)29-27-19-15-25(16-20-27)26-17-21-28(22-18-26)30-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m1/s1
InChIKeyGPKDGSCWCHOQHG-DNQXCXABSA-N
MW410.64 g/mol
LogP8.83
Rot. Bonds15

About 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene

1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene (PubChem CID 139721951) has the molecular formula C28H42O2 and a molecular weight of 410.64 g/mol. Its IUPAC name is 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene.

Molecular Properties

Compound Name1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
PubChem CID139721951
Molecular FormulaC28H42O2
Molecular Weight410.64 g/mol
Exact Mass410.32
IUPAC Name1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
SMILESCCCCCC[C@@H](C)Oc1ccc(-c2ccc(O[C@H](C)CCCCCC)cc2)cc1
InChIInChI=1S/C28H42O2/c1-5-7-9-11-13-23(3)29-27-19-15-25(16-20-27)26-17-21-28(22-18-26)30-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m1/s1
InChIKeyGPKDGSCWCHOQHG-DNQXCXABSA-N
XLogP8.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 58.83
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

4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
decan-2-yloxybenzene
CID 12838331
4-heptan-2-yloxybenzenethiol
CID 19843806
2-decyl-5-[4-[(2R)-octan-2-yl]oxyphenyl]pyridine
CID 18632504
5-heptyl-2-[4-(4-octan-2-yloxyphenyl)phenyl]pyrimidine
CID 19991217
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
1-ethenyl-4-[4-[(2R)-hexan-2-yl]oxyphenyl]benzene
CID 70159395
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
2-methyl-1-[4-[(2R)-octan-2-yl]oxyphenyl]-4-[4-(4-octylphenyl)phenyl]benzene
CID 132938317

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene?
The IUPAC name of 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene (CID 139721951) is 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene.
What is the SMILES notation for 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene?
The canonical SMILES for 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene is CCCCCC[C@@H](C)Oc1ccc(-c2ccc(O[C@H](C)CCCCCC)cc2)cc1.
What is the InChIKey of 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene?
The InChIKey is GPKDGSCWCHOQHG-DNQXCXABSA-N. The full InChI is InChI=1S/C28H42O2/c1-5-7-9-11-13-23(3)29-27-19-15-25(16-20-27)26-17-21-28(22-18-26)30-24(4)14-12-10-8-6-2/h15-24H,5-14H2,1-4H3/t23-,24-/m1/s1.
What are the key properties of 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene?
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene has a molecular weight of 410.64 g/mol, XLogP of 8.83, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene is sourced from PubChem (CID 139721951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).