1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene

C31H48O4 — CID 59687778

IUPAC1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCCCCCOC(C)Oc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C31H48O4/c1-7-24(3)28-14-18-30(19-15-28)34-26(5)32-22-12-10-9-11-13-23-33-27(6)35-31-20-16-29(17-21-31)25(4)8-2/h14-21,24-27H,7-13,22-23H2,1-6H3
InChIKeyZRJJLDHOOKMDTB-UHFFFAOYSA-N
MW484.72 g/mol
LogP8.85
Rot. Bonds18

About 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene

1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene (PubChem CID 59687778) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
PubChem CID59687778
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
SMILESCCC(C)c1ccc(OC(C)OCCCCCCCOC(C)Oc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C31H48O4/c1-7-24(3)28-14-18-30(19-15-28)34-26(5)32-22-12-10-9-11-13-23-33-27(6)35-31-20-16-29(17-21-31)25(4)8-2/h14-21,24-27H,7-13,22-23H2,1-6H3
InChIKeyZRJJLDHOOKMDTB-UHFFFAOYSA-N
XLogP8.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-butan-2-yl-4-[1-(4-phenylbutoxy)ethoxy]benzene
CID 21363315
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015
1-butan-2-yl-4-[1-[2-(4-pentan-3-ylphenyl)ethoxy]ethoxy]benzene
CID 145055463
1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
methyl N-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]carbamate
CID 123881424
5-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-1,2,3-trimethoxybenzene
CID 20722011
1-butan-2-yl-4-[1-[2-(2-pentylphenoxy)ethoxy]ethoxy]benzene
CID 59950376
2-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethylamino]-1,2-bis(methylamino)ethanol
CID 88574919

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene?
The IUPAC name of 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene (CID 59687778) is 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene.
What is the SMILES notation for 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene?
The canonical SMILES for 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene is CCC(C)c1ccc(OC(C)OCCCCCCCOC(C)Oc2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene?
The InChIKey is ZRJJLDHOOKMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O4/c1-7-24(3)28-14-18-30(19-15-28)34-26(5)32-22-12-10-9-11-13-23-33-27(6)35-31-20-16-29(17-21-31)25(4)8-2/h14-21,24-27H,7-13,22-23H2,1-6H3.
What are the key properties of 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene?
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene has a molecular weight of 484.72 g/mol, XLogP of 8.85, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene is sourced from PubChem (CID 59687778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).