3-(2-hydroxyethyl)-2-methylidenenonanoic acid

C12H22O3 — CID 87336377

IUPAC3-(2-hydroxyethyl)-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)C(CCO)CCCCCC
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-11(8-9-13)10(2)12(14)15/h11,13H,2-9H2,1H3,(H,14,15)
InChIKeyFEJKZRWMZCXYHK-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.60
Rot. Bonds9

About 3-(2-hydroxyethyl)-2-methylidenenonanoic acid

3-(2-hydroxyethyl)-2-methylidenenonanoic acid (PubChem CID 87336377) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)-2-methylidenenonanoic acid.

Molecular Properties

Compound Name3-(2-hydroxyethyl)-2-methylidenenonanoic acid
PubChem CID87336377
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(2-hydroxyethyl)-2-methylidenenonanoic acid
SMILESC=C(C(=O)O)C(CCO)CCCCCC
InChIInChI=1S/C12H22O3/c1-3-4-5-6-7-11(8-9-13)10(2)12(14)15/h11,13H,2-9H2,1H3,(H,14,15)
InChIKeyFEJKZRWMZCXYHK-UHFFFAOYSA-N
XLogP2.60
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(2-hydroxyethyl)-2-methylidenenonanoic acid?
The IUPAC name of 3-(2-hydroxyethyl)-2-methylidenenonanoic acid (CID 87336377) is 3-(2-hydroxyethyl)-2-methylidenenonanoic acid.
What is the SMILES notation for 3-(2-hydroxyethyl)-2-methylidenenonanoic acid?
The canonical SMILES for 3-(2-hydroxyethyl)-2-methylidenenonanoic acid is C=C(C(=O)O)C(CCO)CCCCCC.
What is the InChIKey of 3-(2-hydroxyethyl)-2-methylidenenonanoic acid?
The InChIKey is FEJKZRWMZCXYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-4-5-6-7-11(8-9-13)10(2)12(14)15/h11,13H,2-9H2,1H3,(H,14,15).
What are the key properties of 3-(2-hydroxyethyl)-2-methylidenenonanoic acid?
3-(2-hydroxyethyl)-2-methylidenenonanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)-2-methylidenenonanoic acid is sourced from PubChem (CID 87336377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).