methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate

C12H20O3 — CID 162406237

IUPACmethyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-5-6-9(2)12(14)10(3)7-8-11(13)15-4/h5,7-10,12,14H,1,6H2,2-4H3/b8-7+/t9-,10-,12-/m0/s1
InChIKeyVKLSBBRBXQPUNL-SCUUSCMNSA-N
MW212.29 g/mol
LogP1.92
Rot. Bonds6

About methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate

methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate (PubChem CID 162406237) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate.

Molecular Properties

Compound Namemethyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate
PubChem CID162406237
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate
SMILESC=CC[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C12H20O3/c1-5-6-9(2)12(14)10(3)7-8-11(13)15-4/h5,7-10,12,14H,1,6H2,2-4H3/b8-7+/t9-,10-,12-/m0/s1
InChIKeyVKLSBBRBXQPUNL-SCUUSCMNSA-N
XLogP1.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.92
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'}

Analyze methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate with MolForge

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Related Compounds

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(2E,4E,6S,7S)-7-hydroxy-6-methylnona-2,4-dienoic acid
CID 96012353
(3Z,6R,9Z,11R,13R)-11-(hydroxymethyl)-6,13-dimethyl-1,7-dioxacyclotrideca-3,9-diene-2,8-dione
CID 101670023
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-9-(hydroxymethyl)-5,13,14-trimethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 101991340
Colletol
CID 139583671

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate?
The IUPAC name of methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate (CID 162406237) is methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate.
What is the SMILES notation for methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate?
The canonical SMILES for methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate is C=CC[C@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate?
The InChIKey is VKLSBBRBXQPUNL-SCUUSCMNSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-6-9(2)12(14)10(3)7-8-11(13)15-4/h5,7-10,12,14H,1,6H2,2-4H3/b8-7+/t9-,10-,12-/m0/s1.
What are the key properties of methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate?
methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate has a molecular weight of 212.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4S,5S,6S)-5-hydroxy-4,6-dimethylnona-2,8-dienoate is sourced from PubChem (CID 162406237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).