(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate

C25H32O3 — CID 139798414

IUPAC(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OCC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C25H32O3/c1-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(27)28-18-24(26)17-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3
InChIKeyOAKPXIIIBPAYER-UHFFFAOYSA-N
MW380.53 g/mol
LogP6.25
Rot. Bonds11

About (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate

(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate (PubChem CID 139798414) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate.

Molecular Properties

Compound Name(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
PubChem CID139798414
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OCC(=O)CC(C)C)cc2)cc1
InChIInChI=1S/C25H32O3/c1-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(27)28-18-24(26)17-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3
InChIKeyOAKPXIIIBPAYER-UHFFFAOYSA-N
XLogP6.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.25
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

ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
ethyl 4-octylbenzoate
CID 19591720
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
[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
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
2-methylbutyl 4-(5-octyl-2-pyridinyl)benzoate
CID 14070042
1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468
6-(1,1,1-trifluoropropan-2-yloxy)hexyl 4-[6-(4-decylphenyl)-3-pyridinyl]benzoate
CID 139802708

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate?
The IUPAC name of (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate (CID 139798414) is (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate.
What is the SMILES notation for (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate?
The canonical SMILES for (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OCC(=O)CC(C)C)cc2)cc1.
What is the InChIKey of (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate?
The InChIKey is OAKPXIIIBPAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c1-4-5-6-7-8-20-9-11-21(12-10-20)22-13-15-23(16-14-22)25(27)28-18-24(26)17-19(2)3/h9-16,19H,4-8,17-18H2,1-3H3.
What are the key properties of (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate?
(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate has a molecular weight of 380.53 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate is sourced from PubChem (CID 139798414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).