(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate

C24H38O4 — CID 58096530

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OC(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(25)28-22(19(3)4)24(26)27-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyPNDDJDQPNYNIOF-UHFFFAOYSA-N
MW390.56 g/mol
LogP6.11
Rot. Bonds14

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate (PubChem CID 58096530) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
PubChem CID58096530
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OC(C(=O)OCC)C(C)C)cc1
InChIInChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(25)28-22(19(3)4)24(26)27-6-2/h15-19,22H,5-14H2,1-4H3
InChIKeyPNDDJDQPNYNIOF-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 56.11
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

3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
[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
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
ethyl 2-(4-dodecylphenyl)-2-oxoacetate
CID 141306424
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
1-butanoyloxypropan-2-yl 4-(4-octylphenyl)benzoate
CID 19742468

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate (CID 58096530) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)OC(C(=O)OCC)C(C)C)cc1.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate?
The InChIKey is PNDDJDQPNYNIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-5-7-8-9-10-11-12-13-14-20-15-17-21(18-16-20)23(25)28-22(19(3)4)24(26)27-6-2/h15-19,22H,5-14H2,1-4H3.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate has a molecular weight of 390.56 g/mol, XLogP of 6.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate is sourced from PubChem (CID 58096530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).