ethyl (2S)-2-hydroxy-4-methylidenenonanoate

C12H22O3 — CID 101081298

IUPACethyl (2S)-2-hydroxy-4-methylidenenonanoate
SMILESC=C(CCCCC)C[C@H](O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-10(3)9-11(13)12(14)15-5-2/h11,13H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyDCWBVMVGXFNIMX-NSHDSACASA-N
MW214.30 g/mol
LogP2.44
Rot. Bonds8

About ethyl (2S)-2-hydroxy-4-methylidenenonanoate

ethyl (2S)-2-hydroxy-4-methylidenenonanoate (PubChem CID 101081298) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-4-methylidenenonanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-4-methylidenenonanoate
PubChem CID101081298
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethyl (2S)-2-hydroxy-4-methylidenenonanoate
SMILESC=C(CCCCC)C[C@H](O)C(=O)OCC
InChIInChI=1S/C12H22O3/c1-4-6-7-8-10(3)9-11(13)12(14)15-5-2/h11,13H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyDCWBVMVGXFNIMX-NSHDSACASA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (2S)-2-hydroxy-4-methylidenenonanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-4-methylidenenonanoate (CID 101081298) is ethyl (2S)-2-hydroxy-4-methylidenenonanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-4-methylidenenonanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-4-methylidenenonanoate is C=C(CCCCC)C[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-hydroxy-4-methylidenenonanoate?
The InChIKey is DCWBVMVGXFNIMX-NSHDSACASA-N. The full InChI is InChI=1S/C12H22O3/c1-4-6-7-8-10(3)9-11(13)12(14)15-5-2/h11,13H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-4-methylidenenonanoate?
ethyl (2S)-2-hydroxy-4-methylidenenonanoate has a molecular weight of 214.30 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-4-methylidenenonanoate is sourced from PubChem (CID 101081298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).