1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene

C20H30O2 — CID 88872450

IUPAC1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene
SMILESCC(C)=CC(=C(C)C)c1ccc(OC(C)OCC(C)C)cc1
InChIInChI=1S/C20H30O2/c1-14(2)12-20(16(5)6)18-8-10-19(11-9-18)22-17(7)21-13-15(3)4/h8-12,15,17H,13H2,1-7H3
InChIKeyBLHPYZFVFSWPJP-UHFFFAOYSA-N
MW302.46 g/mol
LogP5.84
Rot. Bonds7

About 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene

1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene (PubChem CID 88872450) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene.

Molecular Properties

Compound Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene
PubChem CID88872450
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene
SMILESCC(C)=CC(=C(C)C)c1ccc(OC(C)OCC(C)C)cc1
InChIInChI=1S/C20H30O2/c1-14(2)12-20(16(5)6)18-8-10-19(11-9-18)22-17(7)21-13-15(3)4/h8-12,15,17H,13H2,1-7H3
InChIKeyBLHPYZFVFSWPJP-UHFFFAOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene
CID 88872565
1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-[4-[2-[4-[1-[4-(2,5-dimethylhexa-2,4-dien-3-yl)phenoxy]ethoxy]cyclohexyl]propan-2-yl]cyclohexyl]oxyethoxy]benzene
CID 89030714
[4-[1-(2-methylpropoxy)ethoxy]phenyl]methyl 2-methylpropanoate
CID 157135527
1,4-bis[1-(2-methylprop-2-enoxy)ethoxy]benzene
CID 70460937
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-prop-1-en-2-yl-4-[1-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 139750632
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
1-methoxy-4-[2-[1-(4-prop-1-en-2-ylphenoxy)ethoxy]ethoxy]benzene
CID 58185940
1-butan-2-yl-3-[1-(2-methylpropoxy)ethoxy]benzene
CID 58711385
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-(2-methylprop-1-enyl)-4-(2-methylpropoxy)benzene
CID 20609364
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene?
The IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene (CID 88872450) is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene.
What is the SMILES notation for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene?
The canonical SMILES for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene is CC(C)=CC(=C(C)C)c1ccc(OC(C)OCC(C)C)cc1.
What is the InChIKey of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene?
The InChIKey is BLHPYZFVFSWPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)12-20(16(5)6)18-8-10-19(11-9-18)22-17(7)21-13-15(3)4/h8-12,15,17H,13H2,1-7H3.
What are the key properties of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene?
1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene has a molecular weight of 302.46 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-[1-(2-methylpropoxy)ethoxy]benzene is sourced from PubChem (CID 88872450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).