3,3,15,15-tetramethylheptadecanedioic acid

C21H40O4 — CID 14614315

IUPAC3,3,15,15-tetramethylheptadecanedioic acid
SMILESCC(C)(CCCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-20(2,16-18(22)23)14-12-10-8-6-5-7-9-11-13-15-21(3,4)17-19(24)25/h5-17H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyDKTPROQLLLQASY-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.28
Rot. Bonds16

About 3,3,15,15-tetramethylheptadecanedioic acid

3,3,15,15-tetramethylheptadecanedioic acid (PubChem CID 14614315) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3,3,15,15-tetramethylheptadecanedioic acid.

Molecular Properties

Compound Name3,3,15,15-tetramethylheptadecanedioic acid
PubChem CID14614315
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name3,3,15,15-tetramethylheptadecanedioic acid
SMILESCC(C)(CCCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-20(2,16-18(22)23)14-12-10-8-6-5-7-9-11-13-15-21(3,4)17-19(24)25/h5-17H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyDKTPROQLLLQASY-UHFFFAOYSA-N
XLogP6.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.28
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 3,3,15,15-tetramethylheptadecanedioic acid?
The IUPAC name of 3,3,15,15-tetramethylheptadecanedioic acid (CID 14614315) is 3,3,15,15-tetramethylheptadecanedioic acid.
What is the SMILES notation for 3,3,15,15-tetramethylheptadecanedioic acid?
The canonical SMILES for 3,3,15,15-tetramethylheptadecanedioic acid is CC(C)(CCCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O.
What is the InChIKey of 3,3,15,15-tetramethylheptadecanedioic acid?
The InChIKey is DKTPROQLLLQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-20(2,16-18(22)23)14-12-10-8-6-5-7-9-11-13-15-21(3,4)17-19(24)25/h5-17H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 3,3,15,15-tetramethylheptadecanedioic acid?
3,3,15,15-tetramethylheptadecanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 6.28, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,15,15-tetramethylheptadecanedioic acid is sourced from PubChem (CID 14614315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).