2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid

C14H18O8 — CID 171337235

IUPAC2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid
SMILESC/C(=C\C=C\CC(C)C(=O)O)C(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O8/c1-8(12(17)18)5-3-4-6-9(2)14(21)22-10(13(19)20)7-11(15)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/b4-3+,9-6+
InChIKeyKZYDYUNTSSOJFK-JAFPNSLJSA-N
MW314.29 g/mol
LogP1.07
Rot. Bonds9

About 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid

2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid (PubChem CID 171337235) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid.

Molecular Properties

Compound Name2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid
PubChem CID171337235
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid
SMILESC/C(=C\C=C\CC(C)C(=O)O)C(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C14H18O8/c1-8(12(17)18)5-3-4-6-9(2)14(21)22-10(13(19)20)7-11(15)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/b4-3+,9-6+
InChIKeyKZYDYUNTSSOJFK-JAFPNSLJSA-N
XLogP1.07
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid?
The IUPAC name of 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid (CID 171337235) is 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid.
What is the SMILES notation for 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid?
The canonical SMILES for 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid is C/C(=C\C=C\CC(C)C(=O)O)C(=O)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid?
The InChIKey is KZYDYUNTSSOJFK-JAFPNSLJSA-N. The full InChI is InChI=1S/C14H18O8/c1-8(12(17)18)5-3-4-6-9(2)14(21)22-10(13(19)20)7-11(15)16/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/b4-3+,9-6+.
What are the key properties of 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid?
2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid has a molecular weight of 314.29 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-7-carboxy-2-methylocta-2,4-dienoyl]oxybutanedioic acid is sourced from PubChem (CID 171337235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).