methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate

C20H36O4 — CID 15098257

IUPACmethyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate
SMILESC=C(CCCCCC[C@@H](O)C(=O)OC)C(=O)CCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-18(21)17(2)14-11-9-10-13-16-19(22)20(23)24-3/h19,22H,2,4-16H2,1,3H3/t19-/m1/s1
InChIKeyVTNWOMGEOWGEBU-LJQANCHMSA-N
MW340.50 g/mol
LogP4.74
Rot. Bonds16

About methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate

methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate (PubChem CID 15098257) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate.

Molecular Properties

Compound Namemethyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate
PubChem CID15098257
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namemethyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate
SMILESC=C(CCCCCC[C@@H](O)C(=O)OC)C(=O)CCCCCCCC
InChIInChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-18(21)17(2)14-11-9-10-13-16-19(22)20(23)24-3/h19,22H,2,4-16H2,1,3H3/t19-/m1/s1
InChIKeyVTNWOMGEOWGEBU-LJQANCHMSA-N
XLogP4.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxydec-1-en-3-one
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6-hydroxypentadecane-7,8-dione
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methyl 3,4-dioxo-2-tetradecyloctadecanoate
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methyl (9Z,12Z)-2-hydroxyoctadeca-9,12-dienoate
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ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
octadecyl 2-hydroxydocosanoate
CID 22753830
octacosyl 2-hydroxyoctadecanoate
CID 152554946
methyl (9S,10S)-9,10-dibromo-2-methylideneoctadecanoate
CID 129383075
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CID 129383073

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate?
The IUPAC name of methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate (CID 15098257) is methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate.
What is the SMILES notation for methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate?
The canonical SMILES for methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate is C=C(CCCCCC[C@@H](O)C(=O)OC)C(=O)CCCCCCCC.
What is the InChIKey of methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate?
The InChIKey is VTNWOMGEOWGEBU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-6-7-8-12-15-18(21)17(2)14-11-9-10-13-16-19(22)20(23)24-3/h19,22H,2,4-16H2,1,3H3/t19-/m1/s1.
What are the key properties of methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate?
methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate has a molecular weight of 340.50 g/mol, XLogP of 4.74, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-hydroxy-9-methylidene-10-oxooctadecanoate is sourced from PubChem (CID 15098257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).