methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate

C11H18O4 — CID 10512806

IUPACmethyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate
SMILESC=C[C@](C)(O)CC/C=C(\CO)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-11(2,14)7-5-6-9(8-12)10(13)15-3/h4,6,12,14H,1,5,7-8H2,2-3H3/b9-6+/t11-/m0/s1
InChIKeyZMYLTLIECAVXTL-LAHYYIKRSA-N
MW214.26 g/mol
LogP0.80
Rot. Bonds6

About methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate

methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate (PubChem CID 10512806) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate
PubChem CID10512806
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namemethyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate
SMILESC=C[C@](C)(O)CC/C=C(\CO)C(=O)OC
InChIInChI=1S/C11H18O4/c1-4-11(2,14)7-5-6-9(8-12)10(13)15-3/h4,6,12,14H,1,5,7-8H2,2-3H3/b9-6+/t11-/m0/s1
InChIKeyZMYLTLIECAVXTL-LAHYYIKRSA-N
XLogP0.80
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate?
The IUPAC name of methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate (CID 10512806) is methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate?
The canonical SMILES for methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate is C=C[C@](C)(O)CC/C=C(\CO)C(=O)OC.
What is the InChIKey of methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate?
The InChIKey is ZMYLTLIECAVXTL-LAHYYIKRSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-11(2,14)7-5-6-9(8-12)10(13)15-3/h4,6,12,14H,1,5,7-8H2,2-3H3/b9-6+/t11-/m0/s1.
What are the key properties of methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate?
methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate has a molecular weight of 214.26 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6R)-6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoate is sourced from PubChem (CID 10512806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).