1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane

C56H82O2 — CID 160801660

IUPAC1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
SMILESCC.CC.CCCCCCCCCCOc1ccc(-c2cc(C)c(-c3ccc(OCCCCCCCCCC)cc3)cc2C)cc1.Cc1ccc2cc(C)ccc2c1
InChIInChI=1S/C40H58O2.C12H12.2C2H6/c1-5-7-9-11-13-15-17-19-29-41-37-25-21-35(22-26-37)39-31-34(4)40(32-33(39)3)36-23-27-38(28-24-36)42-30-20-18-16-14-12-10-8-6-2;1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-2/h21-28,31-32H,5-20,29-30H2,1-4H3;3-8H,1-2H3;2*1-2H3
InChIKeySDDOFAMAEZSAHK-UHFFFAOYSA-N
MW787.27 g/mol
LogP18.19
Rot. Bonds22

About 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane

1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane (PubChem CID 160801660) has the molecular formula C56H82O2 and a molecular weight of 787.27 g/mol. Its IUPAC name is 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane.

Molecular Properties

Compound Name1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
PubChem CID160801660
Molecular FormulaC56H82O2
Molecular Weight787.27 g/mol
Exact Mass786.63
IUPAC Name1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
SMILESCC.CC.CCCCCCCCCCOc1ccc(-c2cc(C)c(-c3ccc(OCCCCCCCCCC)cc3)cc2C)cc1.Cc1ccc2cc(C)ccc2c1
InChIInChI=1S/C40H58O2.C12H12.2C2H6/c1-5-7-9-11-13-15-17-19-29-41-37-25-21-35(22-26-37)39-31-34(4)40(32-33(39)3)36-23-27-38(28-24-36)42-30-20-18-16-14-12-10-8-6-2;1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-2/h21-28,31-32H,5-20,29-30H2,1-4H3;3-8H,1-2H3;2*1-2H3
InChIKeySDDOFAMAEZSAHK-UHFFFAOYSA-N
XLogP18.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.27
LogP ≤ 518.19
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

1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;1-(3-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;1-(4-decoxyphenyl)-4-methoxy-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160622092
2-butoxy-6-methylnaphthalene
CID 58718847
2-(4-hexoxyphenyl)-4-methyl-1-[(E)-prop-1-enyl]benzene
CID 170925492
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane?
The IUPAC name of 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane (CID 160801660) is 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane.
What is the SMILES notation for 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane?
The canonical SMILES for 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane is CC.CC.CCCCCCCCCCOc1ccc(-c2cc(C)c(-c3ccc(OCCCCCCCCCC)cc3)cc2C)cc1.Cc1ccc2cc(C)ccc2c1.
What is the InChIKey of 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane?
The InChIKey is SDDOFAMAEZSAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O2.C12H12.2C2H6/c1-5-7-9-11-13-15-17-19-29-41-37-25-21-35(22-26-37)39-31-34(4)40(32-33(39)3)36-23-27-38(28-24-36)42-30-20-18-16-14-12-10-8-6-2;1-9-3-5-12-8-10(2)4-6-11(12)7-9;2*1-2/h21-28,31-32H,5-20,29-30H2,1-4H3;3-8H,1-2H3;2*1-2H3.
What are the key properties of 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane?
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane has a molecular weight of 787.27 g/mol, XLogP of 18.19, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane is sourced from PubChem (CID 160801660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).