4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid

C16H30O4 — CID 172815297

IUPAC4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
SMILESCC(C)(C)CC(C)(CC(C)(C)C)OC(=O)CCC(=O)O
InChIInChI=1S/C16H30O4/c1-14(2,3)10-16(7,11-15(4,5)6)20-13(19)9-8-12(17)18/h8-11H2,1-7H3,(H,17,18)
InChIKeySSPOCUASGMQQNL-UHFFFAOYSA-N
MW286.41 g/mol
LogP4.03
Rot. Bonds6

About 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid

4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid (PubChem CID 172815297) has the molecular formula C16H30O4 and a molecular weight of 286.41 g/mol. Its IUPAC name is 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
PubChem CID172815297
Molecular FormulaC16H30O4
Molecular Weight286.41 g/mol
Exact Mass286.21
IUPAC Name4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
SMILESCC(C)(C)CC(C)(CC(C)(C)C)OC(=O)CCC(=O)O
InChIInChI=1S/C16H30O4/c1-14(2,3)10-16(7,11-15(4,5)6)20-13(19)9-8-12(17)18/h8-11H2,1-7H3,(H,17,18)
InChIKeySSPOCUASGMQQNL-UHFFFAOYSA-N
XLogP4.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
bis(3-methylpentan-3-yl) butanedioate
CID 141267008
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
4,5-dioxo-5-(2,4,4-trimethylpentan-2-yloxy)pentanoic acid
CID 146231604
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
4-(6-cyano-2-methylhex-3-yn-2-yl)oxy-4-oxobutanoic acid
CID 88616855
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
4-[2-[2-(aminomethyl)-2,4,4-trimethylpentanoyl]oxyethoxy]-4-oxobutanoic acid
CID 134503020
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-(2-cyanoheptan-2-yloxy)-4-oxobutanoic acid
CID 88616800

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid?
The IUPAC name of 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid (CID 172815297) is 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid.
What is the SMILES notation for 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid?
The canonical SMILES for 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid is CC(C)(C)CC(C)(CC(C)(C)C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid?
The InChIKey is SSPOCUASGMQQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4/c1-14(2,3)10-16(7,11-15(4,5)6)20-13(19)9-8-12(17)18/h8-11H2,1-7H3,(H,17,18).
What are the key properties of 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid?
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid has a molecular weight of 286.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid is sourced from PubChem (CID 172815297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).