2,2,18,18-tetramethyl-10-oxononadecanedioic acid

C23H42O5 — CID 11304084

IUPAC2,2,18,18-tetramethyl-10-oxononadecanedioic acid
SMILESCC(C)(CCCCCCCC(=O)CCCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H42O5/c1-22(2,20(25)26)17-13-9-5-7-11-15-19(24)16-12-8-6-10-14-18-23(3,4)21(27)28/h5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyUVLJYZXKILPXPK-UHFFFAOYSA-N
MW398.58 g/mol
LogP6.24
Rot. Bonds18

About 2,2,18,18-tetramethyl-10-oxononadecanedioic acid

2,2,18,18-tetramethyl-10-oxononadecanedioic acid (PubChem CID 11304084) has the molecular formula C23H42O5 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2,2,18,18-tetramethyl-10-oxononadecanedioic acid.

Molecular Properties

Compound Name2,2,18,18-tetramethyl-10-oxononadecanedioic acid
PubChem CID11304084
Molecular FormulaC23H42O5
Molecular Weight398.58 g/mol
Exact Mass398.30
IUPAC Name2,2,18,18-tetramethyl-10-oxononadecanedioic acid
SMILESCC(C)(CCCCCCCC(=O)CCCCCCCC(C)(C)C(=O)O)C(=O)O
InChIInChI=1S/C23H42O5/c1-22(2,20(25)26)17-13-9-5-7-11-15-19(24)16-12-8-6-10-14-18-23(3,4)21(27)28/h5-18H2,1-4H3,(H,25,26)(H,27,28)
InChIKeyUVLJYZXKILPXPK-UHFFFAOYSA-N
XLogP6.24
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.58
LogP ≤ 56.24
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 2,2,18,18-tetramethyl-10-oxononadecanedioic acid?
The IUPAC name of 2,2,18,18-tetramethyl-10-oxononadecanedioic acid (CID 11304084) is 2,2,18,18-tetramethyl-10-oxononadecanedioic acid.
What is the SMILES notation for 2,2,18,18-tetramethyl-10-oxononadecanedioic acid?
The canonical SMILES for 2,2,18,18-tetramethyl-10-oxononadecanedioic acid is CC(C)(CCCCCCCC(=O)CCCCCCCC(C)(C)C(=O)O)C(=O)O.
What is the InChIKey of 2,2,18,18-tetramethyl-10-oxononadecanedioic acid?
The InChIKey is UVLJYZXKILPXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O5/c1-22(2,20(25)26)17-13-9-5-7-11-15-19(24)16-12-8-6-10-14-18-23(3,4)21(27)28/h5-18H2,1-4H3,(H,25,26)(H,27,28).
What are the key properties of 2,2,18,18-tetramethyl-10-oxononadecanedioic acid?
2,2,18,18-tetramethyl-10-oxononadecanedioic acid has a molecular weight of 398.58 g/mol, XLogP of 6.24, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,18,18-tetramethyl-10-oxononadecanedioic acid is sourced from PubChem (CID 11304084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).