4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid

C21H38O5 — CID 10109732

IUPAC4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C21H38O5/c1-20(2,15-11-18(23)24)13-7-5-9-17(22)10-6-8-14-21(3,4)16-12-19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJGLFURSJQSZFNC-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.46
Rot. Bonds16

About 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid

4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid (PubChem CID 10109732) has the molecular formula C21H38O5 and a molecular weight of 370.53 g/mol. Its IUPAC name is 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid.

Molecular Properties

Compound Name4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
PubChem CID10109732
Molecular FormulaC21H38O5
Molecular Weight370.53 g/mol
Exact Mass370.27
IUPAC Name4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid
SMILESCC(C)(CCCCC(=O)CCCCC(C)(C)CCC(=O)O)CCC(=O)O
InChIInChI=1S/C21H38O5/c1-20(2,15-11-18(23)24)13-7-5-9-17(22)10-6-8-14-21(3,4)16-12-19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJGLFURSJQSZFNC-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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Related Compounds

8-bromo-4,4-dimethyloctanoic acid
CID 176602791
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
15-butan-2-yloxy-4,4,14,14-tetramethyl-8,15-dioxopentadecanoic acid
CID 87076190
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
6,6-bis(sulfanyl)heptanoic acid
CID 91355522
7,7,14-trimethylpentadecanoic acid
CID 91490028
4,4-dimethylhexanoic acid
CID 12563914
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
CID 23431441
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
alumane;7,7-dimethyloctanoic acid
CID 174339298
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104

Frequently Asked Questions

What is the IUPAC name of 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid?
The IUPAC name of 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid (CID 10109732) is 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid.
What is the SMILES notation for 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid?
The canonical SMILES for 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid is CC(C)(CCCCC(=O)CCCCC(C)(C)CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid?
The InChIKey is JGLFURSJQSZFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O5/c1-20(2,15-11-18(23)24)13-7-5-9-17(22)10-6-8-14-21(3,4)16-12-19(25)26/h5-16H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid?
4,4,14,14-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 4,4,14,14-tetramethyl-9-oxoheptadecanedioic acid is sourced from PubChem (CID 10109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).