dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate

C13H20O5 — CID 11807282

IUPACdimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C(\C)CO)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O5/c1-9(5-6-10(2)8-14)7-11(12(15)17-3)13(16)18-4/h6,11,14H,1,5,7-8H2,2-4H3/b10-6+
InChIKeyZLTRWYFVYWCWOY-UXBLZVDNSA-N
MW256.30 g/mol
LogP1.22
Rot. Bonds7

About dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate

dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate (PubChem CID 11807282) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
PubChem CID11807282
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namedimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate
SMILESC=C(C/C=C(\C)CO)CC(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O5/c1-9(5-6-10(2)8-14)7-11(12(15)17-3)13(16)18-4/h6,11,14H,1,5,7-8H2,2-4H3/b10-6+
InChIKeyZLTRWYFVYWCWOY-UXBLZVDNSA-N
XLogP1.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Cubensic acid
CID 11606134
3,7,11,15-Tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 73027129
(2R,3R,4E,6S,7S,8E,10S,11S,12E,14S,15R,16E,18R,20S)-3,7,11,15-tetrahydroxy-18-(hydroxymethyl)-2,4,6,10,14,16,20-heptamethyldocosa-4,8,12,16-tetraenoic acid
CID 162920251
Plaunotol M-5
CID 6438601
methyl (3S,6E,10E)-12-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
CID 162413241
3-Cyclobut-1-enyl-3-hydroxy-2-methyl-propionic acid, methyl ester
CID 560423
(E)-10-methoxy-9-methoxycarbonyl-10-oxodec-4-enoic acid
CID 134897644
dimethyl 3-[(Z)-3-hydroxy-2-methylprop-1-enyl]cyclopent-3-ene-1,1-dicarboxylate
CID 135007257
dimethyl 2-[(Z)-7-hydroxyhept-4-enyl]propanedioate
CID 135084199
5-[(E)-6-hydroxyhex-4-enyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 135084382
(E,2R,3S)-3-hydroxy-2,4-dimethyldodec-4-enoic acid
CID 138968147
(9E)-11-hydroxy-2,4,6,10-tetramethylundeca-5,9-dienoic acid
CID 162413012

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate (CID 11807282) is dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate is C=C(C/C=C(\C)CO)CC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
The InChIKey is ZLTRWYFVYWCWOY-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(5-6-10(2)8-14)7-11(12(15)17-3)13(16)18-4/h6,11,14H,1,5,7-8H2,2-4H3/b10-6+.
What are the key properties of dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate?
dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-6-hydroxy-5-methyl-2-methylidenehex-4-enyl]propanedioate is sourced from PubChem (CID 11807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).