1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene

C18H28O2 — CID 22132053

IUPAC1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(OC(OCCCC)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-7-8-13-19-17(18(4,5)6)20-16-11-9-15(10-12-16)14(2)3/h9-12,17H,2,7-8,13H2,1,3-6H3
InChIKeyUHTJFGYBCCYGNG-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.29
Rot. Bonds7

About 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene

1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene (PubChem CID 22132053) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene
PubChem CID22132053
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccc(OC(OCCCC)C(C)(C)C)cc1
InChIInChI=1S/C18H28O2/c1-7-8-13-19-17(18(4,5)6)20-16-11-9-15(10-12-16)14(2)3/h9-12,17H,2,7-8,13H2,1,3-6H3
InChIKeyUHTJFGYBCCYGNG-UHFFFAOYSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxypentan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22132058
1-[3-[2-(2-butoxyethoxy)ethoxy]prop-1-en-2-yl]-4-prop-1-en-2-ylbenzene;ethane
CID 163241395
1-heptoxy-4-[4-(4-prop-1-en-2-ylphenyl)phenyl]benzene
CID 58428325
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719
1-prop-1-en-2-yl-4-(2-propoxybutan-2-yloxy)benzene
CID 22132061
1-prop-1-en-2-yl-4-[1-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 139750632
1-methoxy-4-[2-[1-(4-prop-1-en-2-ylphenoxy)ethoxy]ethoxy]benzene
CID 58185940
1-(3-methoxypropoxy)-4-prop-1-en-2-ylbenzene
CID 139799938
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
1-(2-ethoxypentan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22131994
1-prop-1-en-2-yl-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 90871361
1-octan-3-yl-4-prop-1-en-2-ylbenzene
CID 144723929

Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene (CID 22132053) is 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene is C=C(C)c1ccc(OC(OCCCC)C(C)(C)C)cc1.
What is the InChIKey of 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene?
The InChIKey is UHTJFGYBCCYGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-8-13-19-17(18(4,5)6)20-16-11-9-15(10-12-16)14(2)3/h9-12,17H,2,7-8,13H2,1,3-6H3.
What are the key properties of 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene?
1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene has a molecular weight of 276.42 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxy-2,2-dimethylpropoxy)-4-prop-1-en-2-ylbenzene is sourced from PubChem (CID 22132053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).