[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate

C22H32O4 — CID 144530832

IUPAC[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C=C/OC(=O)C(C)(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C22H32O4/c1-16(2)15-22(7,21(4,5)6)20(24)26-14-8-13-25-19(23)18-11-9-17(3)10-12-18/h8-12,14,16H,13,15H2,1-7H3/b14-8+
InChIKeySTGOMUHHJCLRRP-RIYZIHGNSA-N
MW360.49 g/mol
LogP5.31
Rot. Bonds7

About [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate

[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate (PubChem CID 144530832) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate
PubChem CID144530832
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OC/C=C/OC(=O)C(C)(CC(C)C)C(C)(C)C)cc1
InChIInChI=1S/C22H32O4/c1-16(2)15-22(7,21(4,5)6)20(24)26-14-8-13-25-19(23)18-11-9-17(3)10-12-18/h8-12,14,16H,13,15H2,1-7H3/b14-8+
InChIKeySTGOMUHHJCLRRP-RIYZIHGNSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-oxoethyl 4-methylbenzoate
CID 58288903
4-(5-methylhex-1-enoxycarbonyl)benzoic acid
CID 139900256
2-methylpropanoyloxymethyl 4-methylbenzoate
CID 153349811
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
2-amino-5-(4-methylbenzoyl)oxyhexanoic acid
CID 178040029
[(E)-oct-1-enyl] 4-methylbenzoate
CID 101221123
but-3-enyl 4-methylbenzoate
CID 13040417
(3-methoxy-2,2-dimethylpropyl) 4-methylbenzoate
CID 141227956
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
4-hydroxybenzoic acid;2-methylpropyl 4-hydroxybenzoate
CID 159405948
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate?
The IUPAC name of [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate (CID 144530832) is [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate.
What is the SMILES notation for [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate?
The canonical SMILES for [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate is Cc1ccc(C(=O)OC/C=C/OC(=O)C(C)(CC(C)C)C(C)(C)C)cc1.
What is the InChIKey of [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate?
The InChIKey is STGOMUHHJCLRRP-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(2)15-22(7,21(4,5)6)20(24)26-14-8-13-25-19(23)18-11-9-17(3)10-12-18/h8-12,14,16H,13,15H2,1-7H3/b14-8+.
What are the key properties of [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate?
[(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate has a molecular weight of 360.49 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(2-tert-butyl-2,4-dimethylpentanoyl)oxyprop-2-enyl] 4-methylbenzoate is sourced from PubChem (CID 144530832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).