2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid

C16H27NO3 — CID 123369873

IUPAC2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid
SMILESCC(C)=CCCC(C)=CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H27NO3/c1-11(2)7-6-8-13(5)10-15(18)17-14(16(19)20)9-12(3)4/h7,10,12,14H,6,8-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyBFZISFVCKCYPHK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.29
Rot. Bonds8

About 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid

2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid (PubChem CID 123369873) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid
PubChem CID123369873
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid
SMILESCC(C)=CCCC(C)=CC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C16H27NO3/c1-11(2)7-6-8-13(5)10-15(18)17-14(16(19)20)9-12(3)4/h7,10,12,14H,6,8-9H2,1-5H3,(H,17,18)(H,19,20)
InChIKeyBFZISFVCKCYPHK-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid (CID 123369873) is 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid is CC(C)=CCCC(C)=CC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid?
The InChIKey is BFZISFVCKCYPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-11(2)7-6-8-13(5)10-15(18)17-14(16(19)20)9-12(3)4/h7,10,12,14H,6,8-9H2,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid?
2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylocta-2,6-dienoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 123369873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).