3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

C18H28O4 — CID 46230598

IUPAC3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)O
InChIInChI=1S/C18H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-18(21)13-17(19)20/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/b15-9+,16-11+
InChIKeyRLLUYKLHAUJSCD-XGGJEREUSA-N
MW308.42 g/mol
LogP4.42
Rot. Bonds10

About 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid

3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid (PubChem CID 46230598) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
PubChem CID46230598
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)O
InChIInChI=1S/C18H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-18(21)13-17(19)20/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/b15-9+,16-11+
InChIKeyRLLUYKLHAUJSCD-XGGJEREUSA-N
XLogP4.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid (CID 46230598) is 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid?
The InChIKey is RLLUYKLHAUJSCD-XGGJEREUSA-N. The full InChI is InChI=1S/C18H28O4/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-22-18(21)13-17(19)20/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,19,20)/b15-9+,16-11+.
What are the key properties of 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid?
3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid has a molecular weight of 308.42 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanoic acid is sourced from PubChem (CID 46230598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).