trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C17H30O6 — CID 59972134

IUPACtrimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O6/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6/h9-11H2,1-8H3
InChIKeyNSTKPHMTLIVCQE-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.73
Rot. Bonds8

About trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59972134) has the molecular formula C17H30O6 and a molecular weight of 330.42 g/mol. Its IUPAC name is trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59972134
Molecular FormulaC17H30O6
Molecular Weight330.42 g/mol
Exact Mass330.20
IUPAC Nametrimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C17H30O6/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6/h9-11H2,1-8H3
InChIKeyNSTKPHMTLIVCQE-UHFFFAOYSA-N
XLogP2.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
2-[2-ethyl-4-(hydroxymethoxycarbonyl)-7-methoxy-2,4,6,6-tetramethyl-7-oxoheptanoyl]oxyacetic acid
CID 54366588
1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 20643559
methane;1-O-methyl 5-O-(trimethoxysilylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 159055104
hexakis(2-methylbutan-2-yl) 1,1,3,5,7,9,11-heptamethyltridecane-1,3,5,7,9,11-hexacarboxylate
CID 130208588
decapropan-2-yl 1,1,3,5,7,9,11,13,15,17,19-undecamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 130232997
1-O-methyl 5-O-[2-(2,2,2-tribromoacetyl)oxyethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 20741150
5-O-but-2-enyl 3-O-methyl 1-O-prop-2-enyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59881137
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methane;methyl 2,2-dimethylbutanoate
CID 161256043
1-O-but-3-enyl 5-O-methyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 58112337
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422

Frequently Asked Questions

What is the IUPAC name of trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59972134) is trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is NSTKPHMTLIVCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O6/c1-9-16(4,13(19)22-7)11-17(5,14(20)23-8)10-15(2,3)12(18)21-6/h9-11H2,1-8H3.
What are the key properties of trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 330.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59972134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).