1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene

C26H32O2 — CID 166964055

IUPAC1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene
SMILESCc1ccc(OCCC/C=C/C=C\C=C\CCCOc2cccc(C)c2)cc1
InChIInChI=1S/C26H32O2/c1-23-16-18-25(19-17-23)27-20-11-9-7-5-3-4-6-8-10-12-21-28-26-15-13-14-24(2)22-26/h3-8,13-19,22H,9-12,20-21H2,1-2H3/b4-3-,7-5+,8-6+
InChIKeyMIIQRZIXGDILQT-MBAZBMQQSA-N
MW376.54 g/mol
LogP6.99
Rot. Bonds12

About 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene

1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene (PubChem CID 166964055) has the molecular formula C26H32O2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene.

Molecular Properties

Compound Name1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene
PubChem CID166964055
Molecular FormulaC26H32O2
Molecular Weight376.54 g/mol
Exact Mass376.24
IUPAC Name1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene
SMILESCc1ccc(OCCC/C=C/C=C\C=C\CCCOc2cccc(C)c2)cc1
InChIInChI=1S/C26H32O2/c1-23-16-18-25(19-17-23)27-20-11-9-7-5-3-4-6-8-10-12-21-28-26-15-13-14-24(2)22-26/h3-8,13-19,22H,9-12,20-21H2,1-2H3/b4-3-,7-5+,8-6+
InChIKeyMIIQRZIXGDILQT-MBAZBMQQSA-N
XLogP6.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(Z)-undec-4-enoxy]benzene
CID 143691460
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene?
The IUPAC name of 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene (CID 166964055) is 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene.
What is the SMILES notation for 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene?
The canonical SMILES for 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene is Cc1ccc(OCCC/C=C/C=C\C=C\CCCOc2cccc(C)c2)cc1.
What is the InChIKey of 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene?
The InChIKey is MIIQRZIXGDILQT-MBAZBMQQSA-N. The full InChI is InChI=1S/C26H32O2/c1-23-16-18-25(19-17-23)27-20-11-9-7-5-3-4-6-8-10-12-21-28-26-15-13-14-24(2)22-26/h3-8,13-19,22H,9-12,20-21H2,1-2H3/b4-3-,7-5+,8-6+.
What are the key properties of 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene?
1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene has a molecular weight of 376.54 g/mol, XLogP of 6.99, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4E,6Z,8E)-12-(4-methylphenoxy)dodeca-4,6,8-trienoxy]benzene is sourced from PubChem (CID 166964055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).