(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid

C18H24O5 — CID 70682284

IUPAC(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCCCCCCOc1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIInChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,19H,2-7,12H2,1H3,(H,21,22)/b16-13-
InChIKeyMXSKISBVDMXQDI-SSZFMOIBSA-N
MW320.39 g/mol
LogP3.98
Rot. Bonds11

About (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid

(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid (PubChem CID 70682284) has the molecular formula C18H24O5 and a molecular weight of 320.39 g/mol. Its IUPAC name is (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid
PubChem CID70682284
Molecular FormulaC18H24O5
Molecular Weight320.39 g/mol
Exact Mass320.16
IUPAC Name(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid
SMILESCCCCCCCCOc1ccc(/C(O)=C/C(=O)C(=O)O)cc1
InChIInChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,19H,2-7,12H2,1H3,(H,21,22)/b16-13-
InChIKeyMXSKISBVDMXQDI-SSZFMOIBSA-N
XLogP3.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid (CID 70682284) is (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid is CCCCCCCCOc1ccc(/C(O)=C/C(=O)C(=O)O)cc1.
What is the InChIKey of (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid?
The InChIKey is MXSKISBVDMXQDI-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H24O5/c1-2-3-4-5-6-7-12-23-15-10-8-14(9-11-15)16(19)13-17(20)18(21)22/h8-11,13,19H,2-7,12H2,1H3,(H,21,22)/b16-13-.
What are the key properties of (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid?
(Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid has a molecular weight of 320.39 g/mol, XLogP of 3.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-4-(4-octoxyphenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 70682284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).