1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate

C28H38O4 — CID 19742468

IUPAC1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(C)COC(=O)CCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-7-8-9-10-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28(30)32-22(3)21-31-27(29)11-5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeySSKITPVRYGGMGM-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.15
Rot. Bonds14

About 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate

1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate (PubChem CID 19742468) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate.

Molecular Properties

Compound Name1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
PubChem CID19742468
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
SMILESCCCCCCCCc1ccc(-c2ccc(C(=O)OC(C)COC(=O)CCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-4-6-7-8-9-10-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28(30)32-22(3)21-31-27(29)11-5-2/h13-20,22H,4-12,21H2,1-3H3
InChIKeySSKITPVRYGGMGM-UHFFFAOYSA-N
XLogP7.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
(2-butanoyloxy-3,3,3-trifluoropropyl) 4-(4-octylphenyl)benzoate
CID 22913201
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306

Frequently Asked Questions

What is the IUPAC name of 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate?
The IUPAC name of 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate (CID 19742468) is 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate.
What is the SMILES notation for 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate?
The canonical SMILES for 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate is CCCCCCCCc1ccc(-c2ccc(C(=O)OC(C)COC(=O)CCC)cc2)cc1.
What is the InChIKey of 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate?
The InChIKey is SSKITPVRYGGMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-4-6-7-8-9-10-12-23-13-15-24(16-14-23)25-17-19-26(20-18-25)28(30)32-22(3)21-31-27(29)11-5-2/h13-20,22H,4-12,21H2,1-3H3.
What are the key properties of 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate?
1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate has a molecular weight of 438.61 g/mol, XLogP of 7.15, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate is sourced from PubChem (CID 19742468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).