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

C18H28O5 — CID 22404047

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(C(=O)O)C(=O)O
InChIInChI=1S/C18H28O5/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-16(17(19)20)18(21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)/b14-9+,15-11+
InChIKeyYLZQYZURNZXWMU-YFVJMOTDSA-N
MW324.42 g/mol
LogP3.96
Rot. Bonds11

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

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid (PubChem CID 22404047) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
PubChem CID22404047
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(C(=O)O)C(=O)O
InChIInChI=1S/C18H28O5/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-16(17(19)20)18(21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)/b14-9+,15-11+
InChIKeyYLZQYZURNZXWMU-YFVJMOTDSA-N
XLogP3.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.96
H-Bond Donors ≤ 52
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 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid (CID 22404047) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid?
The InChIKey is YLZQYZURNZXWMU-YFVJMOTDSA-N. The full InChI is InChI=1S/C18H28O5/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-16(17(19)20)18(21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H,19,20)(H,21,22)/b14-9+,15-11+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid has a molecular weight of 324.42 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]propanedioic acid is sourced from PubChem (CID 22404047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).