(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

C20H24O5 — CID 91970431

IUPAC(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIInChI=1S/C20H24O5/c1-14(2)5-4-6-15(3)11-12-25-17-9-7-16(8-10-17)18(21)13-19(22)20(23)24/h5,7-11,13,21H,4,6,12H2,1-3H3,(H,23,24)/b15-11+,18-13-
InChIKeyWKUNHZMKWMGPKM-UDUFOJABSA-N
MW344.41 g/mol
LogP4.31
Rot. Bonds9

About (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 91970431) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID91970431
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCC(C)=CCC/C(C)=C/COc1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIInChI=1S/C20H24O5/c1-14(2)5-4-6-15(3)11-12-25-17-9-7-16(8-10-17)18(21)13-19(22)20(23)24/h5,7-11,13,21H,4,6,12H2,1-3H3,(H,23,24)/b15-11+,18-13-
InChIKeyWKUNHZMKWMGPKM-UDUFOJABSA-N
XLogP4.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 91970431) is (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is CC(C)=CCC/C(C)=C/COc1ccc(/C(O)=C/C(=O)C(=O)O)cc1.
What is the InChIKey of (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is WKUNHZMKWMGPKM-UDUFOJABSA-N. The full InChI is InChI=1S/C20H24O5/c1-14(2)5-4-6-15(3)11-12-25-17-9-7-16(8-10-17)18(21)13-19(22)20(23)24/h5,7-11,13,21H,4,6,12H2,1-3H3,(H,23,24)/b15-11+,18-13-.
What are the key properties of (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 344.41 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 91970431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).