1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate

C21H36O8 — CID 175183574

IUPAC1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(CC(=O)OC)(OC)C(=O)OC
InChIInChI=1S/C21H36O8/c1-5-6-7-8-9-10-11-12-13-14-17(22)29-19(24)16-21(28-4,20(25)27-3)15-18(23)26-2/h5-16H2,1-4H3
InChIKeyUBCWAAMAMUAOCC-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.49
Rot. Bonds16

About 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate

1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate (PubChem CID 175183574) has the molecular formula C21H36O8 and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
PubChem CID175183574
Molecular FormulaC21H36O8
Molecular Weight416.51 g/mol
Exact Mass416.24
IUPAC Name1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC(=O)OC(=O)CC(CC(=O)OC)(OC)C(=O)OC
InChIInChI=1S/C21H36O8/c1-5-6-7-8-9-10-11-12-13-14-17(22)29-19(24)16-21(28-4,20(25)27-3)15-18(23)26-2/h5-16H2,1-4H3
InChIKeyUBCWAAMAMUAOCC-UHFFFAOYSA-N
XLogP3.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
diheptanoyl propanedioate
CID 57094190
methyl heptanoate
CID 7826
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
methyl heptadecanoate
CID 15609
methyl octadecanoate;methyl octanoate
CID 157178883
methyl tetradecanoate
CID 89052795

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate (CID 175183574) is 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCC(=O)OC(=O)CC(CC(=O)OC)(OC)C(=O)OC.
What is the InChIKey of 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The InChIKey is UBCWAAMAMUAOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O8/c1-5-6-7-8-9-10-11-12-13-14-17(22)29-19(24)16-21(28-4,20(25)27-3)15-18(23)26-2/h5-16H2,1-4H3.
What are the key properties of 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.49, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecanoyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175183574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).