1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene

C29H42O2 — CID 58038590

IUPAC1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
SMILESCCCCCCCCCCOc1cc(C)c(C)cc1/C=C/c1cc(OC)c(C)cc1C
InChIInChI=1S/C29H42O2/c1-7-8-9-10-11-12-13-14-17-31-29-20-23(3)22(2)19-27(29)16-15-26-21-28(30-6)25(5)18-24(26)4/h15-16,18-21H,7-14,17H2,1-6H3/b16-15+
InChIKeyOWJJXPWMYHAAHC-FOCLMDBBSA-N
MW422.65 g/mol
LogP8.62
Rot. Bonds13

About 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene

1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene (PubChem CID 58038590) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene.

Molecular Properties

Compound Name1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
PubChem CID58038590
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene
SMILESCCCCCCCCCCOc1cc(C)c(C)cc1/C=C/c1cc(OC)c(C)cc1C
InChIInChI=1S/C29H42O2/c1-7-8-9-10-11-12-13-14-17-31-29-20-23(3)22(2)19-27(29)16-15-26-21-28(30-6)25(5)18-24(26)4/h15-16,18-21H,7-14,17H2,1-6H3/b16-15+
InChIKeyOWJJXPWMYHAAHC-FOCLMDBBSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
1-dodecoxy-2-[(E)-2-[5-dodecoxy-4-[(Z)-2-(5-dodecoxy-4-ethenyl-2-methoxyphenyl)ethenyl]-2-methoxyphenyl]ethenyl]-5-ethenyl-4-methoxybenzene
CID 177462913
1-methoxy-2-methyl-4-(3-phenylpropoxy)-5-[2-(4-prop-1-enylphenyl)ethenyl]benzene;1-methyl-2,5-dioctoxy-4-[2-(4-prop-1-enylphenyl)ethenyl]benzene
CID 90835479
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hexadecoxy-5-methoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 102389552
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene?
The IUPAC name of 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene (CID 58038590) is 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene.
What is the SMILES notation for 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene?
The canonical SMILES for 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene is CCCCCCCCCCOc1cc(C)c(C)cc1/C=C/c1cc(OC)c(C)cc1C.
What is the InChIKey of 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene?
The InChIKey is OWJJXPWMYHAAHC-FOCLMDBBSA-N. The full InChI is InChI=1S/C29H42O2/c1-7-8-9-10-11-12-13-14-17-31-29-20-23(3)22(2)19-27(29)16-15-26-21-28(30-6)25(5)18-24(26)4/h15-16,18-21H,7-14,17H2,1-6H3/b16-15+.
What are the key properties of 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene?
1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene has a molecular weight of 422.65 g/mol, XLogP of 8.62, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2-[(E)-2-(5-methoxy-2,4-dimethylphenyl)ethenyl]-4,5-dimethylbenzene is sourced from PubChem (CID 58038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).