[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate

C24H28O4 — CID 132942251

IUPAC[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate
SMILESC=C(C)C(C)(COC(=O)c1cc(C)cc(C)c1)OC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H28O4/c1-15(2)24(7,28-23(26)21-12-18(5)9-19(6)13-21)14-27-22(25)20-10-16(3)8-17(4)11-20/h8-13H,1,14H2,2-7H3
InChIKeyPGIPTUJQXPVQHH-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.27
Rot. Bonds6

About [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate

[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate (PubChem CID 132942251) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate
PubChem CID132942251
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Name[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate
SMILESC=C(C)C(C)(COC(=O)c1cc(C)cc(C)c1)OC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H28O4/c1-15(2)24(7,28-23(26)21-12-18(5)9-19(6)13-21)14-27-22(25)20-10-16(3)8-17(4)11-20/h8-13H,1,14H2,2-7H3
InChIKeyPGIPTUJQXPVQHH-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyloxy-2,3-dimethylbut-3-enyl) benzoate
CID 132942247
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256
[2,2-bis[(3,5-dimethylbenzoyl)oxymethyl]-3-[(S)-(3,5-dimethylphenyl)-hydroxymethoxy]propyl] 3,5-dimethylbenzoate
CID 137433242
[2-(tert-butylamino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520230
(3,5-dimethylbenzoyl) 3,5-dimethylbenzoate
CID 11780991
4,4-dimethylpentyl 3-amino-5-methylbenzoate
CID 114210100
2-(diethylamino)ethyl 3,5-dimethylbenzoate;hydrochloride
CID 138399963
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 3,5-dimethylbenzoate
CID 9229215
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
3-amino-1-(3,5-dimethylphenyl)-2,2,3-trimethylbutan-1-one
CID 116573501
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
benzyl 3,5-dimethylbenzoate
CID 54359872

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate?
The IUPAC name of [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate (CID 132942251) is [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate?
The canonical SMILES for [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate is C=C(C)C(C)(COC(=O)c1cc(C)cc(C)c1)OC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate?
The InChIKey is PGIPTUJQXPVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O4/c1-15(2)24(7,28-23(26)21-12-18(5)9-19(6)13-21)14-27-22(25)20-10-16(3)8-17(4)11-20/h8-13H,1,14H2,2-7H3.
What are the key properties of [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate?
[2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate has a molecular weight of 380.48 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylbenzoyl)oxy-2,3-dimethylbut-3-enyl] 3,5-dimethylbenzoate is sourced from PubChem (CID 132942251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).