methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate

C26H50O6 — CID 162225172

IUPACmethyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O.COC(=O)CCCCCCCCCCCO
InChIInChI=1S/C13H26O3.C13H24O3/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3;12H,2-11H2,1H3
InChIKeyZUQSHELNVJRPPD-UHFFFAOYSA-N
MW458.68 g/mol
LogP6.31
Rot. Bonds22

About methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate

methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate (PubChem CID 162225172) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate.

Molecular Properties

Compound Namemethyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
PubChem CID162225172
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Namemethyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
SMILESCOC(=O)CCCCCCCCCCC=O.COC(=O)CCCCCCCCCCCO
InChIInChI=1S/C13H26O3.C13H24O3/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3;12H,2-11H2,1H3
InChIKeyZUQSHELNVJRPPD-UHFFFAOYSA-N
XLogP6.31
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
methyl 14-hydroxytetradecanoate
CID 13245690
dimethyl (E)-triacont-15-enedioate
CID 10767955
25-hydroxypentacosanal
CID 90897330
dimethyl dotriacontanedioate
CID 14325565
methyl 6-(9-hydroxynonoxy)hexanoate
CID 139893543
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
methyl (E)-12-oxododec-9-enoate
CID 5364512

Frequently Asked Questions

What is the IUPAC name of methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate?
The IUPAC name of methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate (CID 162225172) is methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate.
What is the SMILES notation for methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate?
The canonical SMILES for methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate is COC(=O)CCCCCCCCCCC=O.COC(=O)CCCCCCCCCCCO.
What is the InChIKey of methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate?
The InChIKey is ZUQSHELNVJRPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3.C13H24O3/c2*1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h14H,2-12H2,1H3;12H,2-11H2,1H3.
What are the key properties of methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate?
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate has a molecular weight of 458.68 g/mol, XLogP of 6.31, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate is sourced from PubChem (CID 162225172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).