methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate

C10H14O4 — CID 89301905

IUPACmethyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate
SMILESC=C(O)/C=C\C=C\C[C@H](O)C(=O)OC
InChIInChI=1S/C10H14O4/c1-8(11)6-4-3-5-7-9(12)10(13)14-2/h3-6,9,11-12H,1,7H2,2H3/b5-3+,6-4-/t9-/m0/s1
InChIKeyZZTXPUPWCXTTKD-TXZYQSTASA-N
MW198.22 g/mol
LogP1.09
Rot. Bonds5

About methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate

methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate (PubChem CID 89301905) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate
PubChem CID89301905
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate
SMILESC=C(O)/C=C\C=C\C[C@H](O)C(=O)OC
InChIInChI=1S/C10H14O4/c1-8(11)6-4-3-5-7-9(12)10(13)14-2/h3-6,9,11-12H,1,7H2,2H3/b5-3+,6-4-/t9-/m0/s1
InChIKeyZZTXPUPWCXTTKD-TXZYQSTASA-N
XLogP1.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate?
The IUPAC name of methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate (CID 89301905) is methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate.
What is the SMILES notation for methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate?
The canonical SMILES for methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate is C=C(O)/C=C\C=C\C[C@H](O)C(=O)OC.
What is the InChIKey of methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate?
The InChIKey is ZZTXPUPWCXTTKD-TXZYQSTASA-N. The full InChI is InChI=1S/C10H14O4/c1-8(11)6-4-3-5-7-9(12)10(13)14-2/h3-6,9,11-12H,1,7H2,2H3/b5-3+,6-4-/t9-/m0/s1.
What are the key properties of methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate?
methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate has a molecular weight of 198.22 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E,6Z)-2,8-dihydroxynona-4,6,8-trienoate is sourced from PubChem (CID 89301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).