3-methylbutan-2-yl 4-decylbenzoate

C22H36O2 — CID 58097056

IUPAC3-methylbutan-2-yl 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(23)24-19(4)18(2)3/h14-19H,5-13H2,1-4H3
InChIKeyNXUASJGMJXUQBF-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.57
Rot. Bonds12

About 3-methylbutan-2-yl 4-decylbenzoate

3-methylbutan-2-yl 4-decylbenzoate (PubChem CID 58097056) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is 3-methylbutan-2-yl 4-decylbenzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 4-decylbenzoate
PubChem CID58097056
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name3-methylbutan-2-yl 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)OC(C)C(C)C)cc1
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(23)24-19(4)18(2)3/h14-19H,5-13H2,1-4H3
InChIKeyNXUASJGMJXUQBF-UHFFFAOYSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
4-O-(3-methylbutan-2-yl) 1-O-tetradecyl benzene-1,4-dicarboxylate
CID 91743407
[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 4-octylbenzoate
CID 19591720
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
octan-2-yl 4-[6-(4-heptylphenyl)-3-pyridinyl]benzoate
CID 54176433
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 4-decylbenzoate?
The IUPAC name of 3-methylbutan-2-yl 4-decylbenzoate (CID 58097056) is 3-methylbutan-2-yl 4-decylbenzoate.
What is the SMILES notation for 3-methylbutan-2-yl 4-decylbenzoate?
The canonical SMILES for 3-methylbutan-2-yl 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)OC(C)C(C)C)cc1.
What is the InChIKey of 3-methylbutan-2-yl 4-decylbenzoate?
The InChIKey is NXUASJGMJXUQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-5-6-7-8-9-10-11-12-13-20-14-16-21(17-15-20)22(23)24-19(4)18(2)3/h14-19H,5-13H2,1-4H3.
What are the key properties of 3-methylbutan-2-yl 4-decylbenzoate?
3-methylbutan-2-yl 4-decylbenzoate has a molecular weight of 332.53 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 4-decylbenzoate is sourced from PubChem (CID 58097056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).