1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene

C22H36O2 — CID 54240615

IUPAC1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene
SMILESCCCCOC(C)(C)CCCC(C)=CCOc1ccc(CC)cc1
InChIInChI=1S/C22H36O2/c1-6-8-17-24-22(4,5)16-9-10-19(3)15-18-23-21-13-11-20(7-2)12-14-21/h11-15H,6-10,16-18H2,1-5H3
InChIKeyQPSYQSUTJQFFFE-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.34
Rot. Bonds12

About 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene

1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene (PubChem CID 54240615) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene.

Molecular Properties

Compound Name1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene
PubChem CID54240615
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene
SMILESCCCCOC(C)(C)CCCC(C)=CCOc1ccc(CC)cc1
InChIInChI=1S/C22H36O2/c1-6-8-17-24-22(4,5)16-9-10-19(3)15-18-23-21-13-11-20(7-2)12-14-21/h11-15H,6-10,16-18H2,1-5H3
InChIKeyQPSYQSUTJQFFFE-UHFFFAOYSA-N
XLogP6.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3,7-dimethyl-7-propoxyoct-2-enoxy]-4-ethylbenzene
CID 5383800
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-(4-butoxyphenyl)-2-(4-ethylphenyl)hydrazine
CID 177145678
1-tert-butyl-4-[(2Z)-3,7-dimethylocta-2,6-dienoxy]benzene
CID 5383734
N-[(4-butoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 114154712
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
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

Frequently Asked Questions

What is the IUPAC name of 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene?
The IUPAC name of 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene (CID 54240615) is 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene.
What is the SMILES notation for 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene?
The canonical SMILES for 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene is CCCCOC(C)(C)CCCC(C)=CCOc1ccc(CC)cc1.
What is the InChIKey of 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene?
The InChIKey is QPSYQSUTJQFFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-6-8-17-24-22(4,5)16-9-10-19(3)15-18-23-21-13-11-20(7-2)12-14-21/h11-15H,6-10,16-18H2,1-5H3.
What are the key properties of 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene?
1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene has a molecular weight of 332.53 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-butoxy-3,7-dimethyloct-2-enoxy)-4-ethylbenzene is sourced from PubChem (CID 54240615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).