2,2,3,3-tetramethylheptadecanoic acid

C21H42O2 — CID 54420506

IUPAC2,2,3,3-tetramethylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)21(4,5)19(22)23/h6-18H2,1-5H3,(H,22,23)
InChIKeyWAMBVNNUKHVHMT-UHFFFAOYSA-N
MW326.57 g/mol
LogP7.21
Rot. Bonds15

About 2,2,3,3-tetramethylheptadecanoic acid

2,2,3,3-tetramethylheptadecanoic acid (PubChem CID 54420506) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 2,2,3,3-tetramethylheptadecanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetramethylheptadecanoic acid
PubChem CID54420506
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name2,2,3,3-tetramethylheptadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)21(4,5)19(22)23/h6-18H2,1-5H3,(H,22,23)
InChIKeyWAMBVNNUKHVHMT-UHFFFAOYSA-N
XLogP7.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
2-methyl-2-(2-methylnonan-2-yl)propanedioic acid
CID 175181388
2,2-dimethyldocosanoic acid
CID 23471202
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
azane;2,2-dimethyltetradecanoic acid;formaldehyde;hydroiodide
CID 173063198

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethylheptadecanoic acid?
The IUPAC name of 2,2,3,3-tetramethylheptadecanoic acid (CID 54420506) is 2,2,3,3-tetramethylheptadecanoic acid.
What is the SMILES notation for 2,2,3,3-tetramethylheptadecanoic acid?
The canonical SMILES for 2,2,3,3-tetramethylheptadecanoic acid is CCCCCCCCCCCCCCC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3,3-tetramethylheptadecanoic acid?
The InChIKey is WAMBVNNUKHVHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20(2,3)21(4,5)19(22)23/h6-18H2,1-5H3,(H,22,23).
What are the key properties of 2,2,3,3-tetramethylheptadecanoic acid?
2,2,3,3-tetramethylheptadecanoic acid has a molecular weight of 326.57 g/mol, XLogP of 7.21, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethylheptadecanoic acid is sourced from PubChem (CID 54420506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).