(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid

C13H20O6 — CID 139589570

IUPAC(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCCCCOC(C)=O)C(=O)O
InChIInChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyKGTVAJSWHXHSPP-NSHDSACASA-N
MW272.30 g/mol
LogP1.84
Rot. Bonds10

About (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid

(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid (PubChem CID 139589570) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
PubChem CID139589570
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)[C@H](CCCCCCOC(C)=O)C(=O)O
InChIInChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1
InChIKeyKGTVAJSWHXHSPP-NSHDSACASA-N
XLogP1.84
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

Hexylitaconic Acid
CID 11447214
(2R,3S)-C75
CID 9881506
4-Methylene-5-oxo-2-pentyltetrahydrofuran-3-carboxylic acid
CID 363541
Tetrahydro-4-methylene-2-octyl-5-oxo-3-furancarboxylic acid
CID 4248455
2-(6-Hydroxyhexyl)-3-methylidenebutanedioic acid
CID 23872059
tensyuic acid C
CID 17757653
Tensyuic acid A
CID 23651872
tensyuic acid B
CID 23651873
Tensyuic acid D
CID 23652017
Tensyuic acid E
CID 23652018
tensyuic acid F
CID 23652019
Butanedioic acid, 2-methylene-, mono(isooctadecyl) ester
CID 90733703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid?
The IUPAC name of (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid (CID 139589570) is (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid?
The canonical SMILES for (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)[C@H](CCCCCCOC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid?
The InChIKey is KGTVAJSWHXHSPP-NSHDSACASA-N. The full InChI is InChI=1S/C13H20O6/c1-9(12(15)16)11(13(17)18)7-5-3-4-6-8-19-10(2)14/h11H,1,3-8H2,2H3,(H,15,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid?
(2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid has a molecular weight of 272.30 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-acetyloxyhexyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 139589570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).