2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate

C19H24O5 — CID 89362180

IUPAC2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate
SMILESC=C/C(=C\C)C(=O)OC(C)COC(C)COC(=O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-5-16(6-2)19(21)24-15(4)13-22-14(3)12-23-18(20)17-10-8-7-9-11-17/h5-11,14-15H,1,12-13H2,2-4H3/b16-6+
InChIKeyZDBNGZZXWJUCBU-OMCISZLKSA-N
MW332.40 g/mol
LogP3.31
Rot. Bonds9

About 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate

2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate (PubChem CID 89362180) has the molecular formula C19H24O5 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate.

Molecular Properties

Compound Name2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate
PubChem CID89362180
Molecular FormulaC19H24O5
Molecular Weight332.40 g/mol
Exact Mass332.16
IUPAC Name2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate
SMILESC=C/C(=C\C)C(=O)OC(C)COC(C)COC(=O)c1ccccc1
InChIInChI=1S/C19H24O5/c1-5-16(6-2)19(21)24-15(4)13-22-14(3)12-23-18(20)17-10-8-7-9-11-17/h5-11,14-15H,1,12-13H2,2-4H3/b16-6+
InChIKeyZDBNGZZXWJUCBU-OMCISZLKSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
2-(2-ethoxypropoxy)propyl benzoate
CID 155435285
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzoate
CID 101417718
2-(methylideneamino)propyl benzoate
CID 175865411
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
1-[1-(1-phenoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl prop-2-enoate
CID 69379024
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
2-[2-[2-(2-propan-2-ylbenzoyl)oxypropoxy]propoxy]propyl 2-propan-2-ylbenzoate
CID 23024578
2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate?
The IUPAC name of 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate (CID 89362180) is 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate.
What is the SMILES notation for 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate?
The canonical SMILES for 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate is C=C/C(=C\C)C(=O)OC(C)COC(C)COC(=O)c1ccccc1.
What is the InChIKey of 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate?
The InChIKey is ZDBNGZZXWJUCBU-OMCISZLKSA-N. The full InChI is InChI=1S/C19H24O5/c1-5-16(6-2)19(21)24-15(4)13-22-14(3)12-23-18(20)17-10-8-7-9-11-17/h5-11,14-15H,1,12-13H2,2-4H3/b16-6+.
What are the key properties of 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate?
2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate has a molecular weight of 332.40 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-ethenylbut-2-enoyl]oxypropoxy]propyl benzoate is sourced from PubChem (CID 89362180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).