3,3,13,13-tetramethylpentadecanedioic acid

C19H36O4 — CID 14614314

IUPAC3,3,13,13-tetramethylpentadecanedioic acid
SMILESCC(C)(CCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H36O4/c1-18(2,14-16(20)21)12-10-8-6-5-7-9-11-13-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYHLLVWYAYRHGLI-UHFFFAOYSA-N
MW328.49 g/mol
LogP5.50
Rot. Bonds14

About 3,3,13,13-tetramethylpentadecanedioic acid

3,3,13,13-tetramethylpentadecanedioic acid (PubChem CID 14614314) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is 3,3,13,13-tetramethylpentadecanedioic acid.

Molecular Properties

Compound Name3,3,13,13-tetramethylpentadecanedioic acid
PubChem CID14614314
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name3,3,13,13-tetramethylpentadecanedioic acid
SMILESCC(C)(CCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H36O4/c1-18(2,14-16(20)21)12-10-8-6-5-7-9-11-13-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYHLLVWYAYRHGLI-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3,13,13-tetramethylpentadecanedioic acid?
The IUPAC name of 3,3,13,13-tetramethylpentadecanedioic acid (CID 14614314) is 3,3,13,13-tetramethylpentadecanedioic acid.
What is the SMILES notation for 3,3,13,13-tetramethylpentadecanedioic acid?
The canonical SMILES for 3,3,13,13-tetramethylpentadecanedioic acid is CC(C)(CCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3,13,13-tetramethylpentadecanedioic acid?
The InChIKey is YHLLVWYAYRHGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-18(2,14-16(20)21)12-10-8-6-5-7-9-11-13-19(3,4)15-17(22)23/h5-15H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3,3,13,13-tetramethylpentadecanedioic acid?
3,3,13,13-tetramethylpentadecanedioic acid has a molecular weight of 328.49 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,13,13-tetramethylpentadecanedioic acid is sourced from PubChem (CID 14614314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).