methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate

C11H18O4 — CID 6442412

IUPACmethyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@](C)(O)[C@@H](C)O
InChIInChI=1S/C11H18O4/c1-8(10(13)15-4)6-5-7-11(3,14)9(2)12/h5-7,9,12,14H,1-4H3/b7-5+,8-6+/t9-,11-/m1/s1
InChIKeyVRPFJYGFBAJGLE-NPMAGFNESA-N
MW214.26 g/mol
LogP0.79
Rot. Bonds4

About methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate

methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate (PubChem CID 6442412) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate
PubChem CID6442412
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C=C/[C@@](C)(O)[C@@H](C)O
InChIInChI=1S/C11H18O4/c1-8(10(13)15-4)6-5-7-11(3,14)9(2)12/h5-7,9,12,14H,1-4H3/b7-5+,8-6+/t9-,11-/m1/s1
InChIKeyVRPFJYGFBAJGLE-NPMAGFNESA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate (CID 6442412) is methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate is COC(=O)/C(C)=C/C=C/[C@@](C)(O)[C@@H](C)O.
What is the InChIKey of methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate?
The InChIKey is VRPFJYGFBAJGLE-NPMAGFNESA-N. The full InChI is InChI=1S/C11H18O4/c1-8(10(13)15-4)6-5-7-11(3,14)9(2)12/h5-7,9,12,14H,1-4H3/b7-5+,8-6+/t9-,11-/m1/s1.
What are the key properties of methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate?
methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate has a molecular weight of 214.26 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R,7R)-6,7-dihydroxy-2,6-dimethylocta-2,4-dienoate is sourced from PubChem (CID 6442412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).