[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate

C20H20O4 — CID 123558143

IUPAC[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C=CC(=C)c1ccc(OC(=O)C(=C)C)cc1)OC(=O)C(=C)C
InChIInChI=1S/C20H20O4/c1-13(2)19(21)23-16(6)8-7-15(5)17-9-11-18(12-10-17)24-20(22)14(3)4/h7-12H,1,3,5-6H2,2,4H3
InChIKeyLKSYOYDOSUVYSV-UHFFFAOYSA-N
MW324.38 g/mol
LogP4.37
Rot. Bonds7

About [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate

[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate (PubChem CID 123558143) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
PubChem CID123558143
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C=CC(=C)c1ccc(OC(=O)C(=C)C)cc1)OC(=O)C(=C)C
InChIInChI=1S/C20H20O4/c1-13(2)19(21)23-16(6)8-7-15(5)17-9-11-18(12-10-17)24-20(22)14(3)4/h7-12H,1,3,5-6H2,2,4H3
InChIKeyLKSYOYDOSUVYSV-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate (CID 123558143) is [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate is C=C(C=CC(=C)c1ccc(OC(=O)C(=C)C)cc1)OC(=O)C(=C)C.
What is the InChIKey of [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate?
The InChIKey is LKSYOYDOSUVYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-13(2)19(21)23-16(6)8-7-15(5)17-9-11-18(12-10-17)24-20(22)14(3)4/h7-12H,1,3,5-6H2,2,4H3.
What are the key properties of [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate?
[4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate has a molecular weight of 324.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-methylprop-2-enoyloxy)hexa-1,3,5-trien-2-yl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123558143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).