1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene

C38H70O2 — CID 71404525

IUPAC1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1cc(C(C)(C)CC(C)(C)C)c(OCCCCCCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C38H70O2/c1-13-15-17-19-21-23-25-39-33-27-32(38(11,12)30-36(6,7)8)34(40-26-24-22-20-18-16-14-2)28-31(33)37(9,10)29-35(3,4)5/h27-28H,13-26,29-30H2,1-12H3
InChIKeyVHRGFQBZOWVSPJ-UHFFFAOYSA-N
MW558.98 g/mol
LogP12.59
Rot. Bonds20

About 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene

1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene (PubChem CID 71404525) has the molecular formula C38H70O2 and a molecular weight of 558.98 g/mol. Its IUPAC name is 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene.

Molecular Properties

Compound Name1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
PubChem CID71404525
Molecular FormulaC38H70O2
Molecular Weight558.98 g/mol
Exact Mass558.54
IUPAC Name1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene
SMILESCCCCCCCCOc1cc(C(C)(C)CC(C)(C)C)c(OCCCCCCCC)cc1C(C)(C)CC(C)(C)C
InChIInChI=1S/C38H70O2/c1-13-15-17-19-21-23-25-39-33-27-32(38(11,12)30-36(6,7)8)34(40-26-24-22-20-18-16-14-2)28-31(33)37(9,10)29-35(3,4)5/h27-28H,13-26,29-30H2,1-12H3
InChIKeyVHRGFQBZOWVSPJ-UHFFFAOYSA-N
XLogP12.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 512.59
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

2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
2,5-dipropoxy-4-(2,4,4-trimethylpentan-2-yl)benzenesulfonyl chloride
CID 22564642
4-butoxy-3-(2,4,4-trimethylpentan-2-yl)benzenethiol
CID 70397039
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441
2-octoxy-6-(2,4,4-trimethylpentan-2-yl)benzenesulfinic acid
CID 23505386
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
tris[4-nonyl-2-(2,4,4-trimethylpentan-2-yl)phenyl] phosphite
CID 20502058

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The IUPAC name of 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene (CID 71404525) is 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene.
What is the SMILES notation for 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The canonical SMILES for 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene is CCCCCCCCOc1cc(C(C)(C)CC(C)(C)C)c(OCCCCCCCC)cc1C(C)(C)CC(C)(C)C.
What is the InChIKey of 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
The InChIKey is VHRGFQBZOWVSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70O2/c1-13-15-17-19-21-23-25-39-33-27-32(38(11,12)30-36(6,7)8)34(40-26-24-22-20-18-16-14-2)28-31(33)37(9,10)29-35(3,4)5/h27-28H,13-26,29-30H2,1-12H3.
What are the key properties of 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene?
1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene has a molecular weight of 558.98 g/mol, XLogP of 12.59, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctoxy-2,5-bis(2,4,4-trimethylpentan-2-yl)benzene is sourced from PubChem (CID 71404525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).