(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid

C16H26O4 — CID 2248128

IUPAC(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C\C[C@H](C)CCCC(C)C)C(=O)O
InChIInChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9+/t12-/m1/s1
InChIKeyAFAUEBFIKITXQG-UDXCTOHFSA-N
MW282.38 g/mol
LogP3.88
Rot. Bonds9

About (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid

(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid (PubChem CID 2248128) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid.

Molecular Properties

Compound Name(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid
PubChem CID2248128
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid
SMILESCC(=C\C(=O)O)/C(=C\C[C@H](C)CCCC(C)C)C(=O)O
InChIInChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9+/t12-/m1/s1
InChIKeyAFAUEBFIKITXQG-UDXCTOHFSA-N
XLogP3.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid?
The IUPAC name of (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid (CID 2248128) is (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid.
What is the SMILES notation for (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid?
The canonical SMILES for (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid is CC(=C\C(=O)O)/C(=C\C[C@H](C)CCCC(C)C)C(=O)O.
What is the InChIKey of (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid?
The InChIKey is AFAUEBFIKITXQG-UDXCTOHFSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/b13-10+,14-9+/t12-/m1/s1.
What are the key properties of (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid?
(E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid has a molecular weight of 282.38 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(3R)-3,7-dimethyloctylidene]-3-methylpent-2-enedioic acid is sourced from PubChem (CID 2248128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).