methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate

C17H30O3 — CID 101177458

IUPACmethyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate
SMILESCOC(=O)CCCCCCC/C=C/C/C(C)=C/CCO
InChIInChI=1S/C17H30O3/c1-16(13-11-15-18)12-9-7-5-3-4-6-8-10-14-17(19)20-2/h7,9,13,18H,3-6,8,10-12,14-15H2,1-2H3/b9-7+,16-13+
InChIKeyAUPCYCXYDXUCBQ-UJZPVOFNSA-N
MW282.42 g/mol
LogP4.17
Rot. Bonds12

About methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate

methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate (PubChem CID 101177458) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate
PubChem CID101177458
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namemethyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate
SMILESCOC(=O)CCCCCCC/C=C/C/C(C)=C/CCO
InChIInChI=1S/C17H30O3/c1-16(13-11-15-18)12-9-7-5-3-4-6-8-10-14-17(19)20-2/h7,9,13,18H,3-6,8,10-12,14-15H2,1-2H3/b9-7+,16-13+
InChIKeyAUPCYCXYDXUCBQ-UJZPVOFNSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-hexacos-3-enedioate
CID 118195406
dimethyl (E)-non-3-enedioate
CID 14690983
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (7Z,10Z,13Z)-16-hydroxyhexadeca-7,10,13-trienoate
CID 66558754
methyl (6Z,9Z,12Z)-15-hydroxypentadeca-6,9,12-trienoate
CID 66558829
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-hexadec-12-enoate
CID 10978485

Frequently Asked Questions

What is the IUPAC name of methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate?
The IUPAC name of methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate (CID 101177458) is methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate.
What is the SMILES notation for methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate?
The canonical SMILES for methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate is COC(=O)CCCCCCC/C=C/C/C(C)=C/CCO.
What is the InChIKey of methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate?
The InChIKey is AUPCYCXYDXUCBQ-UJZPVOFNSA-N. The full InChI is InChI=1S/C17H30O3/c1-16(13-11-15-18)12-9-7-5-3-4-6-8-10-14-17(19)20-2/h7,9,13,18H,3-6,8,10-12,14-15H2,1-2H3/b9-7+,16-13+.
What are the key properties of methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate?
methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate has a molecular weight of 282.42 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,12E)-15-hydroxy-12-methylpentadeca-9,12-dienoate is sourced from PubChem (CID 101177458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).