4,4-diethylnon-2-enoic acid

C13H24O2 — CID 87994725

IUPAC4,4-diethylnon-2-enoic acid
SMILESCCCCCC(C=CC(=O)O)(CC)CC
InChIInChI=1S/C13H24O2/c1-4-7-8-10-13(5-2,6-3)11-9-12(14)15/h9,11H,4-8,10H2,1-3H3,(H,14,15)
InChIKeyNXFOFXKOZCZXHX-UHFFFAOYSA-N
MW212.33 g/mol
LogP4.01
Rot. Bonds8

About 4,4-diethylnon-2-enoic acid

4,4-diethylnon-2-enoic acid (PubChem CID 87994725) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4,4-diethylnon-2-enoic acid.

Molecular Properties

Compound Name4,4-diethylnon-2-enoic acid
PubChem CID87994725
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4,4-diethylnon-2-enoic acid
SMILESCCCCCC(C=CC(=O)O)(CC)CC
InChIInChI=1S/C13H24O2/c1-4-7-8-10-13(5-2,6-3)11-9-12(14)15/h9,11H,4-8,10H2,1-3H3,(H,14,15)
InChIKeyNXFOFXKOZCZXHX-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethylnon-2-enoic acid?
The IUPAC name of 4,4-diethylnon-2-enoic acid (CID 87994725) is 4,4-diethylnon-2-enoic acid.
What is the SMILES notation for 4,4-diethylnon-2-enoic acid?
The canonical SMILES for 4,4-diethylnon-2-enoic acid is CCCCCC(C=CC(=O)O)(CC)CC.
What is the InChIKey of 4,4-diethylnon-2-enoic acid?
The InChIKey is NXFOFXKOZCZXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-4-7-8-10-13(5-2,6-3)11-9-12(14)15/h9,11H,4-8,10H2,1-3H3,(H,14,15).
What are the key properties of 4,4-diethylnon-2-enoic acid?
4,4-diethylnon-2-enoic acid has a molecular weight of 212.33 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethylnon-2-enoic acid is sourced from PubChem (CID 87994725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).