triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate

C24H42O8 — CID 175187054

IUPACtriethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC(=O)OC(CC(=O)OCC)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42O8/c1-5-9-10-11-12-13-14-15-16-17-20(25)32-24(23(28)31-8-4,18-21(26)29-6-2)19-22(27)30-7-3/h5-19H2,1-4H3
InChIKeyCUDTZYQJABSVMM-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.66
Rot. Bonds19

About triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate

triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 175187054) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
PubChem CID175187054
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Nametriethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCC(=O)OC(CC(=O)OCC)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42O8/c1-5-9-10-11-12-13-14-15-16-17-20(25)32-24(23(28)31-8-4,18-21(26)29-6-2)19-22(27)30-7-3/h5-19H2,1-4H3
InChIKeyCUDTZYQJABSVMM-UHFFFAOYSA-N
XLogP4.66
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.66
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'}

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Related Compounds

tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
CID 174662362
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;gallane
CID 174708288

Frequently Asked Questions

What is the IUPAC name of triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate (CID 175187054) is triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCC(=O)OC(CC(=O)OCC)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is CUDTZYQJABSVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-5-9-10-11-12-13-14-15-16-17-20(25)32-24(23(28)31-8-4,18-21(26)29-6-2)19-22(27)30-7-3/h5-19H2,1-4H3.
What are the key properties of triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate?
triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 458.59 g/mol, XLogP of 4.66, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 175187054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).