tetramethyl tetradecane-1,6,8,14-tetracarboxylate

C22H38O8 — CID 54012981

IUPACtetramethyl tetradecane-1,6,8,14-tetracarboxylate
SMILESCOC(=O)CCCCCCC(CC(CCCCCC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C22H38O8/c1-27-19(23)14-10-6-5-8-12-17(21(25)29-3)16-18(22(26)30-4)13-9-7-11-15-20(24)28-2/h17-18H,5-16H2,1-4H3
InChIKeyKTRHJXKOHWZORM-UHFFFAOYSA-N
MW430.54 g/mol
LogP3.59
Rot. Bonds17

About tetramethyl tetradecane-1,6,8,14-tetracarboxylate

tetramethyl tetradecane-1,6,8,14-tetracarboxylate (PubChem CID 54012981) has the molecular formula C22H38O8 and a molecular weight of 430.54 g/mol. Its IUPAC name is tetramethyl tetradecane-1,6,8,14-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl tetradecane-1,6,8,14-tetracarboxylate
PubChem CID54012981
Molecular FormulaC22H38O8
Molecular Weight430.54 g/mol
Exact Mass430.26
IUPAC Nametetramethyl tetradecane-1,6,8,14-tetracarboxylate
SMILESCOC(=O)CCCCCCC(CC(CCCCCC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C22H38O8/c1-27-19(23)14-10-6-5-8-12-17(21(25)29-3)16-18(22(26)30-4)13-9-7-11-15-20(24)28-2/h17-18H,5-16H2,1-4H3
InChIKeyKTRHJXKOHWZORM-UHFFFAOYSA-N
XLogP3.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.59
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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Frequently Asked Questions

What is the IUPAC name of tetramethyl tetradecane-1,6,8,14-tetracarboxylate?
The IUPAC name of tetramethyl tetradecane-1,6,8,14-tetracarboxylate (CID 54012981) is tetramethyl tetradecane-1,6,8,14-tetracarboxylate.
What is the SMILES notation for tetramethyl tetradecane-1,6,8,14-tetracarboxylate?
The canonical SMILES for tetramethyl tetradecane-1,6,8,14-tetracarboxylate is COC(=O)CCCCCCC(CC(CCCCCC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl tetradecane-1,6,8,14-tetracarboxylate?
The InChIKey is KTRHJXKOHWZORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O8/c1-27-19(23)14-10-6-5-8-12-17(21(25)29-3)16-18(22(26)30-4)13-9-7-11-15-20(24)28-2/h17-18H,5-16H2,1-4H3.
What are the key properties of tetramethyl tetradecane-1,6,8,14-tetracarboxylate?
tetramethyl tetradecane-1,6,8,14-tetracarboxylate has a molecular weight of 430.54 g/mol, XLogP of 3.59, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl tetradecane-1,6,8,14-tetracarboxylate is sourced from PubChem (CID 54012981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).