1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene

C42H66O6 — CID 162232854

IUPAC1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
SMILESCCOC(C)Oc1ccc(C(C)(C)CC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.CCOCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C14H22O2.C13H20O2/c1-6-15(4,5)13-8-10-14(11-9-13)17-12(3)16-7-2;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11(3)12-6-8-13(9-7-12)15-10-14-5-2/h8-12H,6-7H2,1-5H3;7-12H,5-6H2,1-4H3;6-9,11H,4-5,10H2,1-3H3
InChIKeyZVQWFPIJTLLIHL-UHFFFAOYSA-N
MW666.98 g/mol
LogP11.67
Rot. Bonds18

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene (PubChem CID 162232854) has the molecular formula C42H66O6 and a molecular weight of 666.98 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
PubChem CID162232854
Molecular FormulaC42H66O6
Molecular Weight666.98 g/mol
Exact Mass666.49
IUPAC Name1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene
SMILESCCOC(C)Oc1ccc(C(C)(C)CC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.CCOCOc1ccc(C(C)CC)cc1
InChIInChI=1S/C15H24O2.C14H22O2.C13H20O2/c1-6-15(4,5)13-8-10-14(11-9-13)17-12(3)16-7-2;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11(3)12-6-8-13(9-7-12)15-10-14-5-2/h8-12H,6-7H2,1-5H3;7-12H,5-6H2,1-4H3;6-9,11H,4-5,10H2,1-3H3
InChIKeyZVQWFPIJTLLIHL-UHFFFAOYSA-N
XLogP11.67
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.98
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butan-2-yl-4-(2-methylbutan-2-yl)benzene
CID 54072029
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
1-(2-methylbutan-2-yl)-4-[1-(2,2,3,3,3-pentafluoropropoxy)ethoxy]benzene
CID 20756247
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
2-(4-butan-2-ylphenyl)-2-methylpropan-1-amine
CID 82077217
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
1-(2-methylbutan-2-yl)-4-[1-[(2-methylpropan-2-yl)oxy]ethoxy]benzene;molecular hydrogen
CID 158994420
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene (CID 162232854) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene is CCOC(C)Oc1ccc(C(C)(C)CC)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.CCOCOc1ccc(C(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene?
The InChIKey is ZVQWFPIJTLLIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2.C14H22O2.C13H20O2/c1-6-15(4,5)13-8-10-14(11-9-13)17-12(3)16-7-2;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-11(3)12-6-8-13(9-7-12)15-10-14-5-2/h8-12H,6-7H2,1-5H3;7-12H,5-6H2,1-4H3;6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene?
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene has a molecular weight of 666.98 g/mol, XLogP of 11.67, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;1-butan-2-yl-4-(ethoxymethoxy)benzene;1-(1-ethoxyethoxy)-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 162232854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).