1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene

C43H64O2 — CID 59593849

IUPAC1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C)c3)cc2)cc1
InChIInChI=1S/C43H64O2/c1-4-6-8-10-12-14-16-18-20-22-34-44-42-31-28-39(29-32-42)38-24-26-40(27-25-38)41-30-33-43(37(3)36-41)45-35-23-21-19-17-15-13-11-9-7-5-2/h24-33,36H,4-23,34-35H2,1-3H3
InChIKeyCOPAKCJSVNJXRT-UHFFFAOYSA-N
MW612.98 g/mol
LogP13.93
Rot. Bonds26

About 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene

1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene (PubChem CID 59593849) has the molecular formula C43H64O2 and a molecular weight of 612.98 g/mol. Its IUPAC name is 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
PubChem CID59593849
Molecular FormulaC43H64O2
Molecular Weight612.98 g/mol
Exact Mass612.49
IUPAC Name1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C)c3)cc2)cc1
InChIInChI=1S/C43H64O2/c1-4-6-8-10-12-14-16-18-20-22-34-44-42-31-28-39(29-32-42)38-24-26-40(27-25-38)41-30-33-43(37(3)36-41)45-35-23-21-19-17-15-13-11-9-7-5-2/h24-33,36H,4-23,34-35H2,1-3H3
InChIKeyCOPAKCJSVNJXRT-UHFFFAOYSA-N
XLogP13.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.98
LogP ≤ 513.93
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-phenylbenzene
CID 23393452
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-[4-[4-[4-(2-hydroxyethoxy)-3-methylphenyl]phenyl]phenoxy]ethanol
CID 67511777
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
CID 102440643
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene?
The IUPAC name of 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene (CID 59593849) is 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene.
What is the SMILES notation for 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene?
The canonical SMILES for 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene is CCCCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCCCC)c(C)c3)cc2)cc1.
What is the InChIKey of 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene?
The InChIKey is COPAKCJSVNJXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O2/c1-4-6-8-10-12-14-16-18-20-22-34-44-42-31-28-39(29-32-42)38-24-26-40(27-25-38)41-30-33-43(37(3)36-41)45-35-23-21-19-17-15-13-11-9-7-5-2/h24-33,36H,4-23,34-35H2,1-3H3.
What are the key properties of 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene?
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene has a molecular weight of 612.98 g/mol, XLogP of 13.93, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene is sourced from PubChem (CID 59593849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).