(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate

C26H50O5 — CID 135019487

IUPAC(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
SMILESCCOC(=O)CCCCCCCCCCCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C26H50O5/c1-2-30-25(28)21-17-13-9-6-4-8-12-16-20-24-31-26(29)22-18-14-10-5-3-7-11-15-19-23-27/h27H,2-24H2,1H3
InChIKeyTYVAWOMEKLFIPW-UHFFFAOYSA-N
MW442.68 g/mol
LogP6.89
Rot. Bonds24

About (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate

(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate (PubChem CID 135019487) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate.

Molecular Properties

Compound Name(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
PubChem CID135019487
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate
SMILESCCOC(=O)CCCCCCCCCCCOC(=O)CCCCCCCCCCCO
InChIInChI=1S/C26H50O5/c1-2-30-25(28)21-17-13-9-6-4-8-12-16-20-24-31-26(29)22-18-14-10-5-3-7-11-15-19-23-27/h27H,2-24H2,1H3
InChIKeyTYVAWOMEKLFIPW-UHFFFAOYSA-N
XLogP6.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
9-hydroxynonyl nonanoate
CID 171474972
16-hydroxyhexadecyl dodecanoate
CID 166098146
34-hydroxytetratriacontyl dodecanoate
CID 166097619
12-hydroxydodecyl icosanoate
CID 170849788
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
ethyl octadecanoate;octadecan-1-ol
CID 167711547

Frequently Asked Questions

What is the IUPAC name of (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate?
The IUPAC name of (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate (CID 135019487) is (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate.
What is the SMILES notation for (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate?
The canonical SMILES for (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate is CCOC(=O)CCCCCCCCCCCOC(=O)CCCCCCCCCCCO.
What is the InChIKey of (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate?
The InChIKey is TYVAWOMEKLFIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-2-30-25(28)21-17-13-9-6-4-8-12-16-20-24-31-26(29)22-18-14-10-5-3-7-11-15-19-23-27/h27H,2-24H2,1H3.
What are the key properties of (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate?
(12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate has a molecular weight of 442.68 g/mol, XLogP of 6.89, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (12-ethoxy-12-oxododecyl) 12-hydroxydodecanoate is sourced from PubChem (CID 135019487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).