12-methoxydodecanoyl 12-methoxydodecanoate

C26H50O5 — CID 57114790

IUPAC12-methoxydodecanoyl 12-methoxydodecanoate
SMILESCOCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C26H50O5/c1-29-23-19-15-11-7-3-5-9-13-17-21-25(27)31-26(28)22-18-14-10-6-4-8-12-16-20-24-30-2/h3-24H2,1-2H3
InChIKeyYMOKWJWUPSRQKY-UHFFFAOYSA-N
MW442.68 g/mol
LogP7.15
Rot. Bonds24

About 12-methoxydodecanoyl 12-methoxydodecanoate

12-methoxydodecanoyl 12-methoxydodecanoate (PubChem CID 57114790) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is 12-methoxydodecanoyl 12-methoxydodecanoate.

Molecular Properties

Compound Name12-methoxydodecanoyl 12-methoxydodecanoate
PubChem CID57114790
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name12-methoxydodecanoyl 12-methoxydodecanoate
SMILESCOCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C26H50O5/c1-29-23-19-15-11-7-3-5-9-13-17-21-25(27)31-26(28)22-18-14-10-6-4-8-12-16-20-24-30-2/h3-24H2,1-2H3
InChIKeyYMOKWJWUPSRQKY-UHFFFAOYSA-N
XLogP7.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-methoxypentanoate
CID 58454735
17-methoxyheptadecan-2-one
CID 59530855
ethyl 5-methoxypentanoate
CID 21476247
6-methoxyhexanoyloxymethyl 6-hydroxyhexanoate
CID 170088315
butyl 8-methoxyoctanoate
CID 155647547
heptyl 6-methoxyhexanoate
CID 134561585
methane;molecular iodine;propanoyloxymethyl 6-methoxyhexanoate
CID 158517269
methyl 4-methoxybutanoate
CID 542317
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262

Frequently Asked Questions

What is the IUPAC name of 12-methoxydodecanoyl 12-methoxydodecanoate?
The IUPAC name of 12-methoxydodecanoyl 12-methoxydodecanoate (CID 57114790) is 12-methoxydodecanoyl 12-methoxydodecanoate.
What is the SMILES notation for 12-methoxydodecanoyl 12-methoxydodecanoate?
The canonical SMILES for 12-methoxydodecanoyl 12-methoxydodecanoate is COCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCCOC.
What is the InChIKey of 12-methoxydodecanoyl 12-methoxydodecanoate?
The InChIKey is YMOKWJWUPSRQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-29-23-19-15-11-7-3-5-9-13-17-21-25(27)31-26(28)22-18-14-10-6-4-8-12-16-20-24-30-2/h3-24H2,1-2H3.
What are the key properties of 12-methoxydodecanoyl 12-methoxydodecanoate?
12-methoxydodecanoyl 12-methoxydodecanoate has a molecular weight of 442.68 g/mol, XLogP of 7.15, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxydodecanoyl 12-methoxydodecanoate is sourced from PubChem (CID 57114790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).