[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate

C23H30O6 — CID 166979121

IUPAC[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate
SMILESC/C=C\C(=C/C)C(=O)c1ccc(OCC(O)COC(=O)CCC(=O)C(C)C)cc1
InChIInChI=1S/C23H30O6/c1-5-7-17(6-2)23(27)18-8-10-20(11-9-18)28-14-19(24)15-29-22(26)13-12-21(25)16(3)4/h5-11,16,19,24H,12-15H2,1-4H3/b7-5-,17-6+
InChIKeyBQQOZRQHYKTHDT-APZVSDDJSA-N
MW402.49 g/mol
LogP3.68
Rot. Bonds12

About [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate

[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate (PubChem CID 166979121) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate.

Molecular Properties

Compound Name[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate
PubChem CID166979121
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate
SMILESC/C=C\C(=C/C)C(=O)c1ccc(OCC(O)COC(=O)CCC(=O)C(C)C)cc1
InChIInChI=1S/C23H30O6/c1-5-7-17(6-2)23(27)18-8-10-20(11-9-18)28-14-19(24)15-29-22(26)13-12-21(25)16(3)4/h5-11,16,19,24H,12-15H2,1-4H3/b7-5-,17-6+
InChIKeyBQQOZRQHYKTHDT-APZVSDDJSA-N
XLogP3.68
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate?
The IUPAC name of [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate (CID 166979121) is [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate.
What is the SMILES notation for [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate?
The canonical SMILES for [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate is C/C=C\C(=C/C)C(=O)c1ccc(OCC(O)COC(=O)CCC(=O)C(C)C)cc1.
What is the InChIKey of [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate?
The InChIKey is BQQOZRQHYKTHDT-APZVSDDJSA-N. The full InChI is InChI=1S/C23H30O6/c1-5-7-17(6-2)23(27)18-8-10-20(11-9-18)28-14-19(24)15-29-22(26)13-12-21(25)16(3)4/h5-11,16,19,24H,12-15H2,1-4H3/b7-5-,17-6+.
What are the key properties of [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate?
[3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate has a molecular weight of 402.49 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(Z,2E)-2-ethylidenepent-3-enoyl]phenoxy]-2-hydroxypropyl] 5-methyl-4-oxohexanoate is sourced from PubChem (CID 166979121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).