2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid

C16H28O4 — CID 14325605

IUPAC2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid
SMILESCCCC(C)C/C(C)=C/C(C)(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4/c1-6-7-11(2)8-12(3)10-16(4,5)13(15(19)20)9-14(17)18/h10-11,13H,6-9H2,1-5H3,(H,17,18)(H,19,20)/b12-10+
InChIKeyAKFNGNFBAXHTQI-ZRDIBKRKSA-N
MW284.40 g/mol
LogP3.96
Rot. Bonds9

About 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid

2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid (PubChem CID 14325605) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid.

Molecular Properties

Compound Name2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid
PubChem CID14325605
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid
SMILESCCCC(C)C/C(C)=C/C(C)(C)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O4/c1-6-7-11(2)8-12(3)10-16(4,5)13(15(19)20)9-14(17)18/h10-11,13H,6-9H2,1-5H3,(H,17,18)(H,19,20)/b12-10+
InChIKeyAKFNGNFBAXHTQI-ZRDIBKRKSA-N
XLogP3.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid?
The IUPAC name of 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid (CID 14325605) is 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid.
What is the SMILES notation for 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid?
The canonical SMILES for 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid is CCCC(C)C/C(C)=C/C(C)(C)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid?
The InChIKey is AKFNGNFBAXHTQI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H28O4/c1-6-7-11(2)8-12(3)10-16(4,5)13(15(19)20)9-14(17)18/h10-11,13H,6-9H2,1-5H3,(H,17,18)(H,19,20)/b12-10+.
What are the key properties of 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid?
2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid has a molecular weight of 284.40 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2,4,6-trimethylnon-3-en-2-yl]butanedioic acid is sourced from PubChem (CID 14325605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).