1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene

C21H34O2 — CID 5383800

IUPAC1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene
SMILESCCCOC(C)(C)CCC/C(C)=C/COc1ccc(CC)cc1
InChIInChI=1S/C21H34O2/c1-6-16-23-21(4,5)15-8-9-18(3)14-17-22-20-12-10-19(7-2)11-13-20/h10-14H,6-9,15-17H2,1-5H3/b18-14+
InChIKeyMUHUACHCGJPJDB-NBVRZTHBSA-N
MW318.50 g/mol
LogP5.95
Rot. Bonds11

About 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene

1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene (PubChem CID 5383800) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene.

Molecular Properties

Compound Name1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene
PubChem CID5383800
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene
SMILESCCCOC(C)(C)CCC/C(C)=C/COc1ccc(CC)cc1
InChIInChI=1S/C21H34O2/c1-6-16-23-21(4,5)15-8-9-18(3)14-17-22-20-12-10-19(7-2)11-13-20/h10-14H,6-9,15-17H2,1-5H3/b18-14+
InChIKeyMUHUACHCGJPJDB-NBVRZTHBSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene
CID 54240615
1-(3,7-dimethylocta-2,6-dienoxy)-4-ethylbenzene
CID 54241821
2-[(E)-5-(4-ethylphenoxy)-3-methylpent-3-enyl]-2,3,3-trimethyloxirane
CID 21487647
3,7-diethyl-9-(4-ethylphenoxy)non-7-en-3-ol
CID 54102776
N-[[4-(3-methylbut-2-enoxy)phenyl]methyl]ethanamine
CID 60878952
2-ethyl-4-(4-ethylphenoxy)but-2-enoic acid
CID 77100433
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
6-(6-ethoxy-3,6-dimethylhept-2-enoxy)-2-methyl-2,3-dihydro-1-benzofuran
CID 54221554
6-[(E)-6-ethoxy-3,6-dimethylhept-2-enoxy]-2-methyl-2,3-dihydro-1-benzofuran
CID 70638608
1-ethyl-4-(7-methoxy-3,7-dimethyloctoxy)benzene
CID 22749891
2-methyl-2-propoxyhexane
CID 91043348
5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene?
The IUPAC name of 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene (CID 5383800) is 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene.
What is the SMILES notation for 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene?
The canonical SMILES for 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene is CCCOC(C)(C)CCC/C(C)=C/COc1ccc(CC)cc1.
What is the InChIKey of 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene?
The InChIKey is MUHUACHCGJPJDB-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H34O2/c1-6-16-23-21(4,5)15-8-9-18(3)14-17-22-20-12-10-19(7-2)11-13-20/h10-14H,6-9,15-17H2,1-5H3/b18-14+.
What are the key properties of 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene?
1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene has a molecular weight of 318.50 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene is sourced from PubChem (CID 5383800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).