methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C11H18O3 — CID 14241030

IUPACmethyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3/b9-7+
InChIKeyNWDBBLFNNILKKJ-VQHVLOKHSA-N
MW198.26 g/mol
LogP1.82
Rot. Bonds5

About methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 14241030) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
PubChem CID14241030
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)OC
InChIInChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3/b9-7+
InChIKeyNWDBBLFNNILKKJ-VQHVLOKHSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-2,6-dimethyl-2,7-Octadienoic acid
CID 6365350
Menthiafolic acid, (S)-
CID 10845194
6-Hydroxy-2,6-dimethylocta-2,7-dienoic acid
CID 3015413
CID 132576910
CID 132576910
[(4S,6E,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,6,11-trien-4-yl] propanoate
CID 162873107
methyl (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 162922115
(6-Hydroxy-2,6-dimethylocta-2,7-dienyl) 3-methylbutanoate
CID 162939932
[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 3-methylbutanoate
CID 162939933
(6-Hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl) 2-methylbut-2-enoate
CID 162972710
[(4S,6S,7E,9Z)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
CID 162972711
[(4S,6S,7E,9E)-6-hydroxy-2,6,10-trimethyldodeca-2,7,9,11-tetraen-4-yl] (Z)-2-methylbut-2-enoate
CID 162972712
(+)-2-hydroxymethyl-6-methyl-6(S)hydroxy-2-trans-2,7-octadienoic acid
CID 162979508

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The IUPAC name of methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 14241030) is methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.
What is the SMILES notation for methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The canonical SMILES for methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=CC(C)(O)CC/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
The InChIKey is NWDBBLFNNILKKJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-11(3,13)8-6-7-9(2)10(12)14-4/h5,7,13H,1,6,8H2,2-4H3/b9-7+.
What are the key properties of methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?
methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 198.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 14241030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).