2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid

C20H26O6 — CID 170988194

IUPAC2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCC(C)/C=C/C=C/CC/C=C(\C)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+,18-17?
InChIKeyKWCALBMJAYKCIQ-DOTUCULVSA-N
MW362.42 g/mol
LogP3.65
Rot. Bonds9

About 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid

2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid (PubChem CID 170988194) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
PubChem CID170988194
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid
SMILESCCC(C)/C=C/C=C/CC/C=C(\C)C(O)=C1C(=O)OC(CC(=O)O)C1=O
InChIInChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+,18-17?
InChIKeyKWCALBMJAYKCIQ-DOTUCULVSA-N
XLogP3.65
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid (CID 170988194) is 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid is CCC(C)/C=C/C=C/CC/C=C(\C)C(O)=C1C(=O)OC(CC(=O)O)C1=O.
What is the InChIKey of 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
The InChIKey is KWCALBMJAYKCIQ-DOTUCULVSA-N. The full InChI is InChI=1S/C20H26O6/c1-4-13(2)10-8-6-5-7-9-11-14(3)18(23)17-19(24)15(12-16(21)22)26-20(17)25/h5-6,8,10-11,13,15,23H,4,7,9,12H2,1-3H3,(H,21,22)/b6-5+,10-8+,14-11+,18-17?.
What are the key properties of 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid?
2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid has a molecular weight of 362.42 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E,6E,8E)-1-hydroxy-2,10-dimethyldodeca-2,6,8-trienylidene]-3,5-dioxooxolan-2-yl]acetic acid is sourced from PubChem (CID 170988194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).