methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate

C19H30O7 — CID 171119452

IUPACmethyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate
SMILESC=C(CO)C(O)C(=O)O[C@H](CC/C=C/CC/C=C/C(=O)OC)C(C)(C)O
InChIInChI=1S/C19H30O7/c1-14(13-20)17(22)18(23)26-15(19(2,3)24)11-9-7-5-6-8-10-12-16(21)25-4/h5,7,10,12,15,17,20,22,24H,1,6,8-9,11,13H2,2-4H3/b7-5+,12-10+/t15-,17?/m1/s1
InChIKeyKXCFGOVISYQITL-GQWHPFFXSA-N
MW370.44 g/mol
LogP1.42
Rot. Bonds12

About methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate

methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate (PubChem CID 171119452) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate
PubChem CID171119452
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Namemethyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate
SMILESC=C(CO)C(O)C(=O)O[C@H](CC/C=C/CC/C=C/C(=O)OC)C(C)(C)O
InChIInChI=1S/C19H30O7/c1-14(13-20)17(22)18(23)26-15(19(2,3)24)11-9-7-5-6-8-10-12-16(21)25-4/h5,7,10,12,15,17,20,22,24H,1,6,8-9,11,13H2,2-4H3/b7-5+,12-10+/t15-,17?/m1/s1
InChIKeyKXCFGOVISYQITL-GQWHPFFXSA-N
XLogP1.42
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate?
The IUPAC name of methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate (CID 171119452) is methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate?
The canonical SMILES for methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate is C=C(CO)C(O)C(=O)O[C@H](CC/C=C/CC/C=C/C(=O)OC)C(C)(C)O.
What is the InChIKey of methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate?
The InChIKey is KXCFGOVISYQITL-GQWHPFFXSA-N. The full InChI is InChI=1S/C19H30O7/c1-14(13-20)17(22)18(23)26-15(19(2,3)24)11-9-7-5-6-8-10-12-16(21)25-4/h5,7,10,12,15,17,20,22,24H,1,6,8-9,11,13H2,2-4H3/b7-5+,12-10+/t15-,17?/m1/s1.
What are the key properties of methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate?
methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate has a molecular weight of 370.44 g/mol, XLogP of 1.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,10R)-11-hydroxy-10-[2-hydroxy-3-(hydroxymethyl)but-3-enoyl]oxy-11-methyldodeca-2,6-dienoate is sourced from PubChem (CID 171119452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).