methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate

C21H34O5 — CID 10832732

IUPACmethyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
SMILESCOC(=O)C(=O)C[C@H](CO)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-26-19(15-22)14-20(23)21(24)25-5/h8,10,12,19,22H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+/t19-/m1/s1
InChIKeySRXXETNEYGYQEO-NDHADCBJSA-N
MW366.50 g/mol
LogP3.92
Rot. Bonds13

About methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate

methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate (PubChem CID 10832732) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
PubChem CID10832732
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Namemethyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate
SMILESCOC(=O)C(=O)C[C@H](CO)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-26-19(15-22)14-20(23)21(24)25-5/h8,10,12,19,22H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+/t19-/m1/s1
InChIKeySRXXETNEYGYQEO-NDHADCBJSA-N
XLogP3.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3-hydroxypropanoate
CID 58292406
2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propan-1-ol
CID 14556936
3,7,11-trimethyldodeca-2,6,10-trienoxymethanol
CID 173478394
dimethyl 2-[(2Z,6Z,10Z,14Z,18Z,22Z,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenylidene]propanedioate
CID 11308667
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
(5E,9E)-1,1-dimethoxy-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
CID 23466447
hydroxy-oxo-[1-oxo-1-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxyamino)butan-2-yl]phosphanium
CID 173216626
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate?
The IUPAC name of methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate (CID 10832732) is methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate.
What is the SMILES notation for methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate?
The canonical SMILES for methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate is COC(=O)C(=O)C[C@H](CO)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate?
The InChIKey is SRXXETNEYGYQEO-NDHADCBJSA-N. The full InChI is InChI=1S/C21H34O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-26-19(15-22)14-20(23)21(24)25-5/h8,10,12,19,22H,6-7,9,11,13-15H2,1-5H3/b17-10+,18-12+/t19-/m1/s1.
What are the key properties of methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate?
methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate has a molecular weight of 366.50 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-hydroxy-2-oxo-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]pentanoate is sourced from PubChem (CID 10832732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).