2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid

C16H26O4 — CID 59977346

IUPAC2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid
SMILESCC(C)(O)/C=C/C=C\CCCC/C=C\COCC(=O)O
InChIInChI=1S/C16H26O4/c1-16(2,19)12-10-8-6-4-3-5-7-9-11-13-20-14-15(17)18/h6,8-12,19H,3-5,7,13-14H2,1-2H3,(H,17,18)/b8-6-,11-9-,12-10+
InChIKeyWIKFCTQNNDYOJG-MJUGGFHOSA-N
MW282.38 g/mol
LogP3.09
Rot. Bonds11

About 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid

2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid (PubChem CID 59977346) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid.

Molecular Properties

Compound Name2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid
PubChem CID59977346
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid
SMILESCC(C)(O)/C=C/C=C\CCCC/C=C\COCC(=O)O
InChIInChI=1S/C16H26O4/c1-16(2,19)12-10-8-6-4-3-5-7-9-11-13-20-14-15(17)18/h6,8-12,19H,3-5,7,13-14H2,1-2H3,(H,17,18)/b8-6-,11-9-,12-10+
InChIKeyWIKFCTQNNDYOJG-MJUGGFHOSA-N
XLogP3.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid?
The IUPAC name of 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid (CID 59977346) is 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid.
What is the SMILES notation for 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid?
The canonical SMILES for 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid is CC(C)(O)/C=C/C=C\CCCC/C=C\COCC(=O)O.
What is the InChIKey of 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid?
The InChIKey is WIKFCTQNNDYOJG-MJUGGFHOSA-N. The full InChI is InChI=1S/C16H26O4/c1-16(2,19)12-10-8-6-4-3-5-7-9-11-13-20-14-15(17)18/h6,8-12,19H,3-5,7,13-14H2,1-2H3,(H,17,18)/b8-6-,11-9-,12-10+.
What are the key properties of 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid?
2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,8Z,10E)-12-hydroxy-12-methyltrideca-2,8,10-trienoxy]acetic acid is sourced from PubChem (CID 59977346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).