(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid

C20H24O8 — CID 169492229

IUPAC(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid
SMILESC/C(=C\CC/C=C/C=C/C(C)CC(=O)O)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H24O8/c1-12(10-15(21)22)8-6-4-3-5-7-9-13(2)18(25)17-19(26)14(11-16(23)24)28-20(17)27/h3-4,6,8-9,12,14,25H,5,7,10-11H2,1-2H3,(H,21,22)(H,23,24)/b4-3+,8-6+,13-9+,18-17?
InChIKeyFWMYBLLQXTWTSA-LOLXGLIZSA-N
MW392.40 g/mol
LogP2.72
Rot. Bonds10

About (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid

(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid (PubChem CID 169492229) has the molecular formula C20H24O8 and a molecular weight of 392.40 g/mol. Its IUPAC name is (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid.

Molecular Properties

Compound Name(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid
PubChem CID169492229
Molecular FormulaC20H24O8
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid
SMILESC/C(=C\CC/C=C/C=C/C(C)CC(=O)O)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H24O8/c1-12(10-15(21)22)8-6-4-3-5-7-9-13(2)18(25)17-19(26)14(11-16(23)24)28-20(17)27/h3-4,6,8-9,12,14,25H,5,7,10-11H2,1-2H3,(H,21,22)(H,23,24)/b4-3+,8-6+,13-9+,18-17?
InChIKeyFWMYBLLQXTWTSA-LOLXGLIZSA-N
XLogP2.72
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid?
The IUPAC name of (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid (CID 169492229) is (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid.
What is the SMILES notation for (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid?
The canonical SMILES for (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid is C/C(=C\CC/C=C/C=C/C(C)CC(=O)O)C(O)=C1C(=O)OC(CC(=O)O)C1=O.
What is the InChIKey of (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid?
The InChIKey is FWMYBLLQXTWTSA-LOLXGLIZSA-N. The full InChI is InChI=1S/C20H24O8/c1-12(10-15(21)22)8-6-4-3-5-7-9-13(2)18(25)17-19(26)14(11-16(23)24)28-20(17)27/h3-4,6,8-9,12,14,25H,5,7,10-11H2,1-2H3,(H,21,22)(H,23,24)/b4-3+,8-6+,13-9+,18-17?.
What are the key properties of (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid?
(4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid has a molecular weight of 392.40 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,10E)-12-[5-(carboxymethyl)-2,4-dioxooxolan-3-ylidene]-12-hydroxy-3,11-dimethyldodeca-4,6,10-trienoic acid is sourced from PubChem (CID 169492229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).