1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene

C34H54O2 — CID 90999937

IUPAC1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C)cc1.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C
InChIInChI=1S/C24H42O2.C10H12/c1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-3-4-10-7-5-9(2)6-8-10/h19-20H,5-18H2,1-4H3;3-8H,1-2H3/b;4-3+
InChIKeyVDTIMDISRLWLJE-SCBDLNNBSA-N
MW494.80 g/mol
LogP10.81
Rot. Bonds17

About 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene

1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene (PubChem CID 90999937) has the molecular formula C34H54O2 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
PubChem CID90999937
Molecular FormulaC34H54O2
Molecular Weight494.80 g/mol
Exact Mass494.41
IUPAC Name1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene
SMILESC/C=C/c1ccc(C)cc1.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C
InChIInChI=1S/C24H42O2.C10H12/c1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-3-4-10-7-5-9(2)6-8-10/h19-20H,5-18H2,1-4H3;3-8H,1-2H3/b;4-3+
InChIKeyVDTIMDISRLWLJE-SCBDLNNBSA-N
XLogP10.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 510.81
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-diheptoxy-2-methyl-5-prop-1-enylbenzene
CID 59896216
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
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-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
N-[4-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 101129124
1,4-dimethyl-2-pentoxybenzene
CID 59184214
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
4-[2-[4-[2-(3,4-didodecoxyphenyl)ethenyl]phenyl]ethenyl]-1,2-dimethylbenzene
CID 167643025
1-hexoxy-3-[4-[(Z)-prop-1-enyl]phenyl]benzene;hydroiodide
CID 142267650
N-[4-[2-(4-methyl-2,5-dipropoxyphenyl)ethenyl]phenyl]-N-(4-phenylphenyl)-4-prop-1-enylaniline
CID 54368987
2,7-bis(4-methylphenyl)-9,9-dioctylfluorene;1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-(4-methylphenyl)benzene;1,4-xylene
CID 158441043

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene?
The IUPAC name of 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene (CID 90999937) is 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene.
What is the SMILES notation for 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene?
The canonical SMILES for 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene is C/C=C/c1ccc(C)cc1.CCCCCCCCOc1cc(C)c(OCCCCCCCC)cc1C.
What is the InChIKey of 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene?
The InChIKey is VDTIMDISRLWLJE-SCBDLNNBSA-N. The full InChI is InChI=1S/C24H42O2.C10H12/c1-5-7-9-11-13-15-17-25-23-19-22(4)24(20-21(23)3)26-18-16-14-12-10-8-6-2;1-3-4-10-7-5-9(2)6-8-10/h19-20H,5-18H2,1-4H3;3-8H,1-2H3/b;4-3+.
What are the key properties of 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene?
1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene has a molecular weight of 494.80 g/mol, XLogP of 10.81, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-dioctoxybenzene;1-methyl-4-[(E)-prop-1-enyl]benzene is sourced from PubChem (CID 90999937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).