bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate

C25H41NO4 — CID 163191496

IUPACbis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC[C@H](N)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO4/c1-19(2)9-7-11-21(5)15-17-29-24(27)14-13-23(26)25(28)30-18-16-22(6)12-8-10-20(3)4/h9-10,15-16,23H,7-8,11-14,17-18,26H2,1-6H3/b21-15+,22-16+/t23-/m0/s1
InChIKeyYDLQSARWOCWKTM-MKVHLMTESA-N
MW419.61 g/mol
LogP5.57
Rot. Bonds14

About bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate

bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate (PubChem CID 163191496) has the molecular formula C25H41NO4 and a molecular weight of 419.61 g/mol. Its IUPAC name is bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate.

Molecular Properties

Compound Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate
PubChem CID163191496
Molecular FormulaC25H41NO4
Molecular Weight419.61 g/mol
Exact Mass419.30
IUPAC Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate
SMILESCC(C)=CCC/C(C)=C/COC(=O)CC[C@H](N)C(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H41NO4/c1-19(2)9-7-11-21(5)15-17-29-24(27)14-13-23(26)25(28)30-18-16-22(6)12-8-10-20(3)4/h9-10,15-16,23H,7-8,11-14,17-18,26H2,1-6H3/b21-15+,22-16+/t23-/m0/s1
InChIKeyYDLQSARWOCWKTM-MKVHLMTESA-N
XLogP5.57
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate?
The IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate (CID 163191496) is bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate.
What is the SMILES notation for bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate?
The canonical SMILES for bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate is CC(C)=CCC/C(C)=C/COC(=O)CC[C@H](N)C(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate?
The InChIKey is YDLQSARWOCWKTM-MKVHLMTESA-N. The full InChI is InChI=1S/C25H41NO4/c1-19(2)9-7-11-21(5)15-17-29-24(27)14-13-23(26)25(28)30-18-16-22(6)12-8-10-20(3)4/h9-10,15-16,23H,7-8,11-14,17-18,26H2,1-6H3/b21-15+,22-16+/t23-/m0/s1.
What are the key properties of bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate?
bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate has a molecular weight of 419.61 g/mol, XLogP of 5.57, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E)-3,7-dimethylocta-2,6-dienyl] (2S)-2-aminopentanedioate is sourced from PubChem (CID 163191496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).