1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate

C31H46O3 — CID 22162439

IUPAC1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
SMILESCCCCCCCCOC(C)C(=O)OC(C)c1ccc(-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C31H46O3/c1-5-7-9-11-12-14-24-33-26(4)31(32)34-25(3)28-20-22-30(23-21-28)29-18-16-27(17-19-29)15-13-10-8-6-2/h16-23,25-26H,5-15,24H2,1-4H3
InChIKeyDPPRTOCHPSQOSP-UHFFFAOYSA-N
MW466.71 g/mol
LogP8.85
Rot. Bonds17

About 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate

1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate (PubChem CID 22162439) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate.

Molecular Properties

Compound Name1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
PubChem CID22162439
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
SMILESCCCCCCCCOC(C)C(=O)OC(C)c1ccc(-c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C31H46O3/c1-5-7-9-11-12-14-24-33-26(4)31(32)34-25(3)28-20-22-30(23-21-28)29-18-16-27(17-19-29)15-13-10-8-6-2/h16-23,25-26H,5-15,24H2,1-4H3
InChIKeyDPPRTOCHPSQOSP-UHFFFAOYSA-N
XLogP8.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-heptylphenyl)phenyl]ethyl 2-hexoxypropanoate
CID 22162498
1-[4-(4-octylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162466
1-[4-(4-hexylphenyl)phenyl]ethyl 2-methylbutanoate
CID 22162452
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-propoxypropanoate
CID 22162436
1-[4-(4-heptoxyphenyl)phenyl]ethyl 2-methoxypropanoate
CID 22162520
(4-butylphenyl) 4-[4-(1-octadecoxyethyl)phenyl]benzoate
CID 57195388
1-[4-[2-(4-heptylphenyl)pyrimidin-5-yl]phenoxy]propan-2-yl 2-pentoxypropanoate
CID 19866113
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
1-(4-heptoxyphenyl)ethyl 2-(4-dodecylphenyl)acetate
CID 19763091
icosyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684862
tridecyl 4-[4-(1-acetyloxyethyl)phenyl]benzoate
CID 139684856
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate?
The IUPAC name of 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate (CID 22162439) is 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate.
What is the SMILES notation for 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate?
The canonical SMILES for 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate is CCCCCCCCOC(C)C(=O)OC(C)c1ccc(-c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate?
The InChIKey is DPPRTOCHPSQOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-5-7-9-11-12-14-24-33-26(4)31(32)34-25(3)28-20-22-30(23-21-28)29-18-16-27(17-19-29)15-13-10-8-6-2/h16-23,25-26H,5-15,24H2,1-4H3.
What are the key properties of 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate?
1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate has a molecular weight of 466.71 g/mol, XLogP of 8.85, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate is sourced from PubChem (CID 22162439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).