(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C22H40O4 — CID 129230306

IUPAC(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OCC(O)CC(C)C
InChIInChI=1S/C22H40O4/c1-17(2)14-20(23)16-26-21(24)15-19(4)11-8-10-18(3)12-9-13-22(5,6)25-7/h8,11,15,17-18,20,23H,9-10,12-14,16H2,1-7H3/b11-8+,19-15+/t18-,20?/m1/s1
InChIKeyAAUABBYANPUJBE-GMKOKECMSA-N
MW368.56 g/mol
LogP5.06
Rot. Bonds13

About (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 129230306) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Name(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID129230306
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Name(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCOC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OCC(O)CC(C)C
InChIInChI=1S/C22H40O4/c1-17(2)14-20(23)16-26-21(24)15-19(4)11-8-10-18(3)12-9-13-22(5,6)25-7/h8,11,15,17-18,20,23H,9-10,12-14,16H2,1-7H3/b11-8+,19-15+/t18-,20?/m1/s1
InChIKeyAAUABBYANPUJBE-GMKOKECMSA-N
XLogP5.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 129230306) is (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OCC(O)CC(C)C.
What is the InChIKey of (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is AAUABBYANPUJBE-GMKOKECMSA-N. The full InChI is InChI=1S/C22H40O4/c1-17(2)14-20(23)16-26-21(24)15-19(4)11-8-10-18(3)12-9-13-22(5,6)25-7/h8,11,15,17-18,20,23H,9-10,12-14,16H2,1-7H3/b11-8+,19-15+/t18-,20?/m1/s1.
What are the key properties of (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
(2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 368.56 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methylpentyl) (2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 129230306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).