triethyl pentadecane-1,2,2-tricarboxylate

C24H44O6 — CID 86108292

IUPACtriethyl pentadecane-1,2,2-tricarboxylate
SMILESCCCCCCCCCCCCCC(CC(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-24(22(26)29-7-3,23(27)30-8-4)20-21(25)28-6-2/h5-20H2,1-4H3
InChIKeyJANTUHNIPSWPNQ-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.75
Rot. Bonds19

About triethyl pentadecane-1,2,2-tricarboxylate

triethyl pentadecane-1,2,2-tricarboxylate (PubChem CID 86108292) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is triethyl pentadecane-1,2,2-tricarboxylate.

Molecular Properties

Compound Nametriethyl pentadecane-1,2,2-tricarboxylate
PubChem CID86108292
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Nametriethyl pentadecane-1,2,2-tricarboxylate
SMILESCCCCCCCCCCCCCC(CC(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H44O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-24(22(26)29-7-3,23(27)30-8-4)20-21(25)28-6-2/h5-20H2,1-4H3
InChIKeyJANTUHNIPSWPNQ-UHFFFAOYSA-N
XLogP5.75
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
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Frequently Asked Questions

What is the IUPAC name of triethyl pentadecane-1,2,2-tricarboxylate?
The IUPAC name of triethyl pentadecane-1,2,2-tricarboxylate (CID 86108292) is triethyl pentadecane-1,2,2-tricarboxylate.
What is the SMILES notation for triethyl pentadecane-1,2,2-tricarboxylate?
The canonical SMILES for triethyl pentadecane-1,2,2-tricarboxylate is CCCCCCCCCCCCCC(CC(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl pentadecane-1,2,2-tricarboxylate?
The InChIKey is JANTUHNIPSWPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-5-9-10-11-12-13-14-15-16-17-18-19-24(22(26)29-7-3,23(27)30-8-4)20-21(25)28-6-2/h5-20H2,1-4H3.
What are the key properties of triethyl pentadecane-1,2,2-tricarboxylate?
triethyl pentadecane-1,2,2-tricarboxylate has a molecular weight of 428.61 g/mol, XLogP of 5.75, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl pentadecane-1,2,2-tricarboxylate is sourced from PubChem (CID 86108292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).