methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate

C13H24O3 — CID 102179839

IUPACmethyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
SMILESCCC[C@@H](C)[C@H](O)[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C13H24O3/c1-6-7-9(2)12(14)10(3)8-11(4)13(15)16-5/h8-10,12,14H,6-7H2,1-5H3/b11-8+/t9-,10-,12+/m1/s1
InChIKeyBJWAXHFEDSKAFX-UIICWDJXSA-N
MW228.33 g/mol
LogP2.54
Rot. Bonds6

About methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate

methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate (PubChem CID 102179839) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
PubChem CID102179839
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate
SMILESCCC[C@@H](C)[C@H](O)[C@H](C)/C=C(\C)C(=O)OC
InChIInChI=1S/C13H24O3/c1-6-7-9(2)12(14)10(3)8-11(4)13(15)16-5/h8-10,12,14H,6-7H2,1-5H3/b11-8+/t9-,10-,12+/m1/s1
InChIKeyBJWAXHFEDSKAFX-UIICWDJXSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate?
The IUPAC name of methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate (CID 102179839) is methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate.
What is the SMILES notation for methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate?
The canonical SMILES for methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate is CCC[C@@H](C)[C@H](O)[C@H](C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate?
The InChIKey is BJWAXHFEDSKAFX-UIICWDJXSA-N. The full InChI is InChI=1S/C13H24O3/c1-6-7-9(2)12(14)10(3)8-11(4)13(15)16-5/h8-10,12,14H,6-7H2,1-5H3/b11-8+/t9-,10-,12+/m1/s1.
What are the key properties of methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate?
methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate has a molecular weight of 228.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5S,6R)-5-hydroxy-2,4,6-trimethylnon-2-enoate is sourced from PubChem (CID 102179839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).