methyl 9-hydroxy-2-methylnona-3,5,7-trienoate

C11H16O3 — CID 141310266

IUPACmethyl 9-hydroxy-2-methylnona-3,5,7-trienoate
SMILESCOC(=O)C(C)C=CC=CC=CCO
InChIInChI=1S/C11H16O3/c1-10(11(13)14-2)8-6-4-3-5-7-9-12/h3-8,10,12H,9H2,1-2H3
InChIKeyFILHOCBFPAKKMX-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.46
Rot. Bonds5

About methyl 9-hydroxy-2-methylnona-3,5,7-trienoate

methyl 9-hydroxy-2-methylnona-3,5,7-trienoate (PubChem CID 141310266) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 9-hydroxy-2-methylnona-3,5,7-trienoate.

Molecular Properties

Compound Namemethyl 9-hydroxy-2-methylnona-3,5,7-trienoate
PubChem CID141310266
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 9-hydroxy-2-methylnona-3,5,7-trienoate
SMILESCOC(=O)C(C)C=CC=CC=CCO
InChIInChI=1S/C11H16O3/c1-10(11(13)14-2)8-6-4-3-5-7-9-12/h3-8,10,12H,9H2,1-2H3
InChIKeyFILHOCBFPAKKMX-UHFFFAOYSA-N
XLogP1.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylhex-3-enoate
CID 544076
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
methyl 5,10-dihydroxydeca-6,8-dienoate
CID 86109442
methyl (4E,9E,11E,13Z)-15-hydroxypentadeca-4,9,11,13-tetraenoate
CID 15484485
(2E,4E)-hexa-2,4-diene-1,6-diol
CID 6440316
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl (4Z,6Z)-2-amino-3-methylnona-4,6,8-trienoate
CID 143356405
methyl 3-[formyl(methyl)amino]-2-methylpropanoate
CID 64992660
methyl (E,2R)-2-methyl-6-oxohept-4-enoate
CID 125475561
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2R)-2-(hydroxymethyl)-4-methylpentanoate
CID 88576332
methyl (2S)-5-methyl-2-propan-2-ylhexanoate
CID 118199132

Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-2-methylnona-3,5,7-trienoate?
The IUPAC name of methyl 9-hydroxy-2-methylnona-3,5,7-trienoate (CID 141310266) is methyl 9-hydroxy-2-methylnona-3,5,7-trienoate.
What is the SMILES notation for methyl 9-hydroxy-2-methylnona-3,5,7-trienoate?
The canonical SMILES for methyl 9-hydroxy-2-methylnona-3,5,7-trienoate is COC(=O)C(C)C=CC=CC=CCO.
What is the InChIKey of methyl 9-hydroxy-2-methylnona-3,5,7-trienoate?
The InChIKey is FILHOCBFPAKKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(11(13)14-2)8-6-4-3-5-7-9-12/h3-8,10,12H,9H2,1-2H3.
What are the key properties of methyl 9-hydroxy-2-methylnona-3,5,7-trienoate?
methyl 9-hydroxy-2-methylnona-3,5,7-trienoate has a molecular weight of 196.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-2-methylnona-3,5,7-trienoate is sourced from PubChem (CID 141310266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).