methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

C16H28O3 — CID 134889886

IUPACmethyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)CC(C)(O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O3/c1-13(2)8-6-9-14(3)10-7-11-16(4,18)12-15(17)19-5/h8,10,18H,6-7,9,11-12H2,1-5H3/b14-10+
InChIKeyFOETZEPZZCGNFS-GXDHUFHOSA-N
MW268.40 g/mol
LogP3.77
Rot. Bonds8

About methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate

methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (PubChem CID 134889886) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.

Molecular Properties

Compound Namemethyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
PubChem CID134889886
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Namemethyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate
SMILESCOC(=O)CC(C)(O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C16H28O3/c1-13(2)8-6-9-14(3)10-7-11-16(4,18)12-15(17)19-5/h8,10,18H,6-7,9,11-12H2,1-5H3/b14-10+
InChIKeyFOETZEPZZCGNFS-GXDHUFHOSA-N
XLogP3.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The IUPAC name of methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate (CID 134889886) is methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate.
What is the SMILES notation for methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The canonical SMILES for methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is COC(=O)CC(C)(O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
The InChIKey is FOETZEPZZCGNFS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H28O3/c1-13(2)8-6-9-14(3)10-7-11-16(4,18)12-15(17)19-5/h8,10,18H,6-7,9,11-12H2,1-5H3/b14-10+.
What are the key properties of methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate?
methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate has a molecular weight of 268.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienoate is sourced from PubChem (CID 134889886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).