2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid

C21H38O5 — CID 11337688

IUPAC2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid
SMILESCC(C)(CCCCCCC(=O)CCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C21H38O5/c1-20(2,18(23)24)15-11-7-5-9-13-17(22)14-10-6-8-12-16-21(3,4)19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyZOQLBGJXJDQUHB-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.46
Rot. Bonds16

About 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid

2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid (PubChem CID 11337688) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid.

Molecular Properties

Compound Name2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid
PubChem CID11337688
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid
SMILESCC(C)(CCCCCCC(=O)CCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C21H38O5/c1-20(2,18(23)24)15-11-7-5-9-13-17(22)14-10-6-8-12-16-21(3,4)19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyZOQLBGJXJDQUHB-UHFFFAOYSA-N
XLogP5.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.46
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 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid?
The IUPAC name of 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid (CID 11337688) is 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid.
What is the SMILES notation for 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid?
The canonical SMILES for 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid is CC(C)(CCCCCCC(=O)CCCCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid?
The InChIKey is ZOQLBGJXJDQUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-20(2,18(23)24)15-11-7-5-9-13-17(22)14-10-6-8-12-16-21(3,4)19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid?
2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid has a molecular weight of 370.53 g/mol, XLogP of 5.46, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,16,16-tetramethyl-9-oxoheptadecanedioic acid is sourced from PubChem (CID 11337688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).