tetraethyl dodecane-1,1,8,8-tetracarboxylate

C24H42O8 — CID 141426863

IUPACtetraethyl dodecane-1,1,8,8-tetracarboxylate
SMILESCCCCC(CCCCCCC(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42O8/c1-6-11-17-24(22(27)31-9-4,23(28)32-10-5)18-15-13-12-14-16-19(20(25)29-7-2)21(26)30-8-3/h19H,6-18H2,1-5H3
InChIKeyKXUUQUISUOANPD-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.37
Rot. Bonds18

About tetraethyl dodecane-1,1,8,8-tetracarboxylate

tetraethyl dodecane-1,1,8,8-tetracarboxylate (PubChem CID 141426863) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is tetraethyl dodecane-1,1,8,8-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl dodecane-1,1,8,8-tetracarboxylate
PubChem CID141426863
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Nametetraethyl dodecane-1,1,8,8-tetracarboxylate
SMILESCCCCC(CCCCCCC(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C24H42O8/c1-6-11-17-24(22(27)31-9-4,23(28)32-10-5)18-15-13-12-14-16-19(20(25)29-7-2)21(26)30-8-3/h19H,6-18H2,1-5H3
InChIKeyKXUUQUISUOANPD-UHFFFAOYSA-N
XLogP4.37
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.37
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'}

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Related Compounds

tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 59110056
diethyl 2-butyl-2-pentadecan-6-ylpropanedioate
CID 58860149
ethyl 2-acetyltridecanoate
CID 539486
diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
diethyl 2-(5-hydroxypentyl)-2-(2-methylpropyl)propanedioate
CID 103972788
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
18-ethoxy-17-ethoxycarbonyl-18-oxooctadecanoic acid
CID 86116026
diethyl 2-butyl-2-prop-2-ynylpropanedioate
CID 12020975

Frequently Asked Questions

What is the IUPAC name of tetraethyl dodecane-1,1,8,8-tetracarboxylate?
The IUPAC name of tetraethyl dodecane-1,1,8,8-tetracarboxylate (CID 141426863) is tetraethyl dodecane-1,1,8,8-tetracarboxylate.
What is the SMILES notation for tetraethyl dodecane-1,1,8,8-tetracarboxylate?
The canonical SMILES for tetraethyl dodecane-1,1,8,8-tetracarboxylate is CCCCC(CCCCCCC(C(=O)OCC)C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl dodecane-1,1,8,8-tetracarboxylate?
The InChIKey is KXUUQUISUOANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-6-11-17-24(22(27)31-9-4,23(28)32-10-5)18-15-13-12-14-16-19(20(25)29-7-2)21(26)30-8-3/h19H,6-18H2,1-5H3.
What are the key properties of tetraethyl dodecane-1,1,8,8-tetracarboxylate?
tetraethyl dodecane-1,1,8,8-tetracarboxylate has a molecular weight of 458.59 g/mol, XLogP of 4.37, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl dodecane-1,1,8,8-tetracarboxylate is sourced from PubChem (CID 141426863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).