4-(3-methylbut-2-enoyloxy)butyl benzoate

C16H20O4 — CID 68628297

IUPAC4-(3-methylbut-2-enoyloxy)butyl benzoate
SMILESCC(C)=CC(=O)OCCCCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-13(2)12-15(17)19-10-6-7-11-20-16(18)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyXTOKRLJCXRLITP-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.13
Rot. Bonds7

About 4-(3-methylbut-2-enoyloxy)butyl benzoate

4-(3-methylbut-2-enoyloxy)butyl benzoate (PubChem CID 68628297) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoyloxy)butyl benzoate.

Molecular Properties

Compound Name4-(3-methylbut-2-enoyloxy)butyl benzoate
PubChem CID68628297
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-(3-methylbut-2-enoyloxy)butyl benzoate
SMILESCC(C)=CC(=O)OCCCCOC(=O)c1ccccc1
InChIInChI=1S/C16H20O4/c1-13(2)12-15(17)19-10-6-7-11-20-16(18)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3
InChIKeyXTOKRLJCXRLITP-UHFFFAOYSA-N
XLogP3.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-oxopentyl benzoate
CID 569875
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
(111C)butyl benzoate
CID 11994383
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
3-aminopropyl benzoate;ethane
CID 144783067
potassium;hexadecyl benzoate;hydride
CID 174392583

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoyloxy)butyl benzoate?
The IUPAC name of 4-(3-methylbut-2-enoyloxy)butyl benzoate (CID 68628297) is 4-(3-methylbut-2-enoyloxy)butyl benzoate.
What is the SMILES notation for 4-(3-methylbut-2-enoyloxy)butyl benzoate?
The canonical SMILES for 4-(3-methylbut-2-enoyloxy)butyl benzoate is CC(C)=CC(=O)OCCCCOC(=O)c1ccccc1.
What is the InChIKey of 4-(3-methylbut-2-enoyloxy)butyl benzoate?
The InChIKey is XTOKRLJCXRLITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-13(2)12-15(17)19-10-6-7-11-20-16(18)14-8-4-3-5-9-14/h3-5,8-9,12H,6-7,10-11H2,1-2H3.
What are the key properties of 4-(3-methylbut-2-enoyloxy)butyl benzoate?
4-(3-methylbut-2-enoyloxy)butyl benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enoyloxy)butyl benzoate is sourced from PubChem (CID 68628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).