3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate

C24H26O4 — CID 6448218

IUPAC3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate
SMILESC/C(=C\c1ccccc1)C(=O)OC(C)C(C)OC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C24H26O4/c1-17(15-21-11-7-5-8-12-21)23(25)27-19(3)20(4)28-24(26)18(2)16-22-13-9-6-10-14-22/h5-16,19-20H,1-4H3/b17-15+,18-16+
InChIKeyLMLNTJBRBYQSOB-YTEMWHBBSA-N
MW378.47 g/mol
LogP5.06
Rot. Bonds7

About 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate

3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate (PubChem CID 6448218) has the molecular formula C24H26O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate.

Molecular Properties

Compound Name3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate
PubChem CID6448218
Molecular FormulaC24H26O4
Molecular Weight378.47 g/mol
Exact Mass378.18
IUPAC Name3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate
SMILESC/C(=C\c1ccccc1)C(=O)OC(C)C(C)OC(=O)/C(C)=C/c1ccccc1
InChIInChI=1S/C24H26O4/c1-17(15-21-11-7-5-8-12-21)23(25)27-19(3)20(4)28-24(26)18(2)16-22-13-9-6-10-14-22/h5-16,19-20H,1-4H3/b17-15+,18-16+
InChIKeyLMLNTJBRBYQSOB-YTEMWHBBSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate?
The IUPAC name of 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate (CID 6448218) is 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate.
What is the SMILES notation for 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate?
The canonical SMILES for 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate is C/C(=C\c1ccccc1)C(=O)OC(C)C(C)OC(=O)/C(C)=C/c1ccccc1.
What is the InChIKey of 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate?
The InChIKey is LMLNTJBRBYQSOB-YTEMWHBBSA-N. The full InChI is InChI=1S/C24H26O4/c1-17(15-21-11-7-5-8-12-21)23(25)27-19(3)20(4)28-24(26)18(2)16-22-13-9-6-10-14-22/h5-16,19-20H,1-4H3/b17-15+,18-16+.
What are the key properties of 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate?
3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate has a molecular weight of 378.47 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methyl-3-phenylprop-2-enoyl]oxybutan-2-yl (E)-2-methyl-3-phenylprop-2-enoate is sourced from PubChem (CID 6448218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).