1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene

C19H28O2 — CID 88872565

IUPAC1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene
SMILESCCOC(CC)Oc1ccc(C(C=C(C)C)=C(C)C)cc1
InChIInChI=1S/C19H28O2/c1-7-19(20-8-2)21-17-11-9-16(10-12-17)18(15(5)6)13-14(3)4/h9-13,19H,7-8H2,1-6H3
InChIKeyLXLGWJFFTULTMS-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.60
Rot. Bonds7

About 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene

1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene (PubChem CID 88872565) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene.

Molecular Properties

Compound Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene
PubChem CID88872565
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene
SMILESCCOC(CC)Oc1ccc(C(C=C(C)C)=C(C)C)cc1
InChIInChI=1S/C19H28O2/c1-7-19(20-8-2)21-17-11-9-16(10-12-17)18(15(5)6)13-14(3)4/h9-13,19H,7-8H2,1-6H3
InChIKeyLXLGWJFFTULTMS-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.60
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-(2-methylpropoxy)ethoxy]benzene
CID 88872450
4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenol
CID 87756596
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
1-(2,6-dimethylheptan-4-yl)-4-(1-ethoxypropoxy)benzene
CID 123693664
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
2-[4-[2-[4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenoxy]-2-methylpropyl]phenyl]ethenol
CID 87757114
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
(2-ethoxy-2-phenoxyethyl)benzene
CID 54511534
4-ethoxy-2-methylidene-4-phenoxybutanoic acid
CID 66769514
3-(4-butan-2-yloxyphenyl)but-2-enoic acid
CID 151273167
1-(2-cyclohexyl-1-ethoxyethoxy)-4-methylbenzene
CID 90367452
(Z)-2-[4-(1-ethoxyhexoxy)phenyl]-3-phenylprop-2-enenitrile
CID 70612926

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene?
The IUPAC name of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene (CID 88872565) is 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene.
What is the SMILES notation for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene?
The canonical SMILES for 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene is CCOC(CC)Oc1ccc(C(C=C(C)C)=C(C)C)cc1.
What is the InChIKey of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene?
The InChIKey is LXLGWJFFTULTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-7-19(20-8-2)21-17-11-9-16(10-12-17)18(15(5)6)13-14(3)4/h9-13,19H,7-8H2,1-6H3.
What are the key properties of 1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene?
1-(2,5-dimethylhexa-2,4-dien-3-yl)-4-(1-ethoxypropoxy)benzene has a molecular weight of 288.43 g/mol, XLogP of 5.60, 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-ethoxypropoxy)benzene is sourced from PubChem (CID 88872565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).