2,2,13,13-tetramethyl-7-oxotetradecanedioic acid

C18H32O5 — CID 11404694

IUPAC2,2,13,13-tetramethyl-7-oxotetradecanedioic acid
SMILESCC(C)(CCCCCC(=O)CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H32O5/c1-17(2,15(20)21)12-8-5-6-10-14(19)11-7-9-13-18(3,4)16(22)23/h5-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNMIUGMLFTOGQAT-UHFFFAOYSA-N
MW328.45 g/mol
LogP4.29
Rot. Bonds13

About 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid

2,2,13,13-tetramethyl-7-oxotetradecanedioic acid (PubChem CID 11404694) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid.

Molecular Properties

Compound Name2,2,13,13-tetramethyl-7-oxotetradecanedioic acid
PubChem CID11404694
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name2,2,13,13-tetramethyl-7-oxotetradecanedioic acid
SMILESCC(C)(CCCCCC(=O)CCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C18H32O5/c1-17(2,15(20)21)12-8-5-6-10-14(19)11-7-9-13-18(3,4)16(22)23/h5-13H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyNMIUGMLFTOGQAT-UHFFFAOYSA-N
XLogP4.29
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid?
The IUPAC name of 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid (CID 11404694) is 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid.
What is the SMILES notation for 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid?
The canonical SMILES for 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid is CC(C)(CCCCCC(=O)CCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid?
The InChIKey is NMIUGMLFTOGQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O5/c1-17(2,15(20)21)12-8-5-6-10-14(19)11-7-9-13-18(3,4)16(22)23/h5-13H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid?
2,2,13,13-tetramethyl-7-oxotetradecanedioic acid has a molecular weight of 328.45 g/mol, XLogP of 4.29, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,13,13-tetramethyl-7-oxotetradecanedioic acid is sourced from PubChem (CID 11404694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).