3-methylnon-4-enoic acid

C10H18O2 — CID 20980972

IUPAC3-methylnon-4-enoic acid
SMILESCCCCC=CC(C)CC(=O)O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-7,9H,3-5,8H2,1-2H3,(H,11,12)
InChIKeyNPQYAQHVIOYJKX-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.84
Rot. Bonds6

About 3-methylnon-4-enoic acid

3-methylnon-4-enoic acid (PubChem CID 20980972) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-methylnon-4-enoic acid.

Molecular Properties

Compound Name3-methylnon-4-enoic acid
PubChem CID20980972
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-methylnon-4-enoic acid
SMILESCCCCC=CC(C)CC(=O)O
InChIInChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-7,9H,3-5,8H2,1-2H3,(H,11,12)
InChIKeyNPQYAQHVIOYJKX-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylnon-4-enoic acid?
The IUPAC name of 3-methylnon-4-enoic acid (CID 20980972) is 3-methylnon-4-enoic acid.
What is the SMILES notation for 3-methylnon-4-enoic acid?
The canonical SMILES for 3-methylnon-4-enoic acid is CCCCC=CC(C)CC(=O)O.
What is the InChIKey of 3-methylnon-4-enoic acid?
The InChIKey is NPQYAQHVIOYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h6-7,9H,3-5,8H2,1-2H3,(H,11,12).
What are the key properties of 3-methylnon-4-enoic acid?
3-methylnon-4-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnon-4-enoic acid is sourced from PubChem (CID 20980972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).