2-(2-tert-butylpentanoyloxy)butanoic acid

C13H24O4 — CID 89119130

IUPAC2-(2-tert-butylpentanoyloxy)butanoic acid
SMILESCCCC(C(=O)OC(CC)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-8-9(13(3,4)5)12(16)17-10(7-2)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyIOZDCQQPYWDTFU-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.86
Rot. Bonds6

About 2-(2-tert-butylpentanoyloxy)butanoic acid

2-(2-tert-butylpentanoyloxy)butanoic acid (PubChem CID 89119130) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(2-tert-butylpentanoyloxy)butanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylpentanoyloxy)butanoic acid
PubChem CID89119130
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-(2-tert-butylpentanoyloxy)butanoic acid
SMILESCCCC(C(=O)OC(CC)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H24O4/c1-6-8-9(13(3,4)5)12(16)17-10(7-2)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyIOZDCQQPYWDTFU-UHFFFAOYSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetyloxybutanoic acid
CID 13327294
(2R)-2-ethyl-3,3-dimethylbutanoic acid
CID 87414884
3-methyl-2-propylpentanoic acid
CID 54305821
2-(2-hydroxyhexanoyloxy)pentanoic acid
CID 18760379
2-(2-tert-butylpentyl)propanedioic acid
CID 175225037
3-pentan-3-yloxycarbonyl-2-propylhexanoic acid
CID 131966080
2-[1,1-bis(tert-butylperoxy)ethyl]pentanoic acid
CID 88814998
2-(2-tert-butylperoxypropan-2-yl)pentanoic acid
CID 175510137
2-(trifluoromethyl)pentanoic acid
CID 20539748
2-(1-amino-2-methylbutan-2-yl)oxybutanoic acid
CID 65053739
3-acetyl-2,2-diaminohexanoic acid
CID 150322256
oxan-2-yl 2-tert-butylpentanoate
CID 123458101

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylpentanoyloxy)butanoic acid?
The IUPAC name of 2-(2-tert-butylpentanoyloxy)butanoic acid (CID 89119130) is 2-(2-tert-butylpentanoyloxy)butanoic acid.
What is the SMILES notation for 2-(2-tert-butylpentanoyloxy)butanoic acid?
The canonical SMILES for 2-(2-tert-butylpentanoyloxy)butanoic acid is CCCC(C(=O)OC(CC)C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2-tert-butylpentanoyloxy)butanoic acid?
The InChIKey is IOZDCQQPYWDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-8-9(13(3,4)5)12(16)17-10(7-2)11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-(2-tert-butylpentanoyloxy)butanoic acid?
2-(2-tert-butylpentanoyloxy)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylpentanoyloxy)butanoic acid is sourced from PubChem (CID 89119130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).