3-methylidene-2-prop-2-enoxynonanoic acid

C13H22O3 — CID 15941348

IUPAC3-methylidene-2-prop-2-enoxynonanoic acid
SMILESC=CCOC(C(=C)CCCCCC)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-11(3)12(13(14)15)16-10-5-2/h5,12H,2-4,6-10H2,1H3,(H,14,15)
InChIKeyWESUUVMKUKIVGZ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.17
Rot. Bonds10

About 3-methylidene-2-prop-2-enoxynonanoic acid

3-methylidene-2-prop-2-enoxynonanoic acid (PubChem CID 15941348) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methylidene-2-prop-2-enoxynonanoic acid.

Molecular Properties

Compound Name3-methylidene-2-prop-2-enoxynonanoic acid
PubChem CID15941348
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-methylidene-2-prop-2-enoxynonanoic acid
SMILESC=CCOC(C(=C)CCCCCC)C(=O)O
InChIInChI=1S/C13H22O3/c1-4-6-7-8-9-11(3)12(13(14)15)16-10-5-2/h5,12H,2-4,6-10H2,1H3,(H,14,15)
InChIKeyWESUUVMKUKIVGZ-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylidene-2-prop-2-enoxynonanoic acid?
The IUPAC name of 3-methylidene-2-prop-2-enoxynonanoic acid (CID 15941348) is 3-methylidene-2-prop-2-enoxynonanoic acid.
What is the SMILES notation for 3-methylidene-2-prop-2-enoxynonanoic acid?
The canonical SMILES for 3-methylidene-2-prop-2-enoxynonanoic acid is C=CCOC(C(=C)CCCCCC)C(=O)O.
What is the InChIKey of 3-methylidene-2-prop-2-enoxynonanoic acid?
The InChIKey is WESUUVMKUKIVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-6-7-8-9-11(3)12(13(14)15)16-10-5-2/h5,12H,2-4,6-10H2,1H3,(H,14,15).
What are the key properties of 3-methylidene-2-prop-2-enoxynonanoic acid?
3-methylidene-2-prop-2-enoxynonanoic acid has a molecular weight of 226.32 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-prop-2-enoxynonanoic acid is sourced from PubChem (CID 15941348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).