1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol

C36H54O3 — CID 91131838

IUPAC1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.CCOC(CC)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C11H16.C10H14O/c1-5-12(4)13-8-10-14(11-9-13)17-15(6-2)16-7-3;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h8-12,15H,5-7H2,1-4H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyZBLUKJXXVSFEQS-UHFFFAOYSA-N
MW534.83 g/mol
LogP10.77
Rot. Bonds11

About 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol

1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol (PubChem CID 91131838) has the molecular formula C36H54O3 and a molecular weight of 534.83 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
PubChem CID91131838
Molecular FormulaC36H54O3
Molecular Weight534.83 g/mol
Exact Mass534.41
IUPAC Name1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
SMILESCCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.CCOC(CC)Oc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C11H16.C10H14O/c1-5-12(4)13-8-10-14(11-9-13)17-15(6-2)16-7-3;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h8-12,15H,5-7H2,1-4H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3
InChIKeyZBLUKJXXVSFEQS-UHFFFAOYSA-N
XLogP10.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.83
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1-ethoxypropoxy)phenyl]buta-1,3-dienyl]phenol
CID 87756596
4-[4-(4-butan-2-ylphenoxy)phenyl]phenol
CID 131968930
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
1-(2,6-dimethylheptan-4-yl)-4-(1-ethoxypropoxy)benzene
CID 123693664
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
CID 21363352
1-butan-2-yl-4-(5,5,5-tricyclohexyl-1-ethoxypentoxy)benzene
CID 118048609
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
1-butan-2-yl-4-methylbenzene;molecular hydrogen;propane
CID 144517328
2-(4-butan-2-ylphenoxy)propan-1-ol
CID 54018787
4-(1-ethoxypropan-2-yl)phenol
CID 91168138

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol (CID 91131838) is 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol is CCC(C)c1ccc(C)cc1.CCC(C)c1ccc(O)cc1.CCOC(CC)Oc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol?
The InChIKey is ZBLUKJXXVSFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C11H16.C10H14O/c1-5-12(4)13-8-10-14(11-9-13)17-15(6-2)16-7-3;1-4-10(3)11-7-5-9(2)6-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h8-12,15H,5-7H2,1-4H3;5-8,10H,4H2,1-3H3;4-8,11H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol?
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol has a molecular weight of 534.83 g/mol, XLogP of 10.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol is sourced from PubChem (CID 91131838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).