4,4-dimethylpentanoic acid;3-methylbutanoic acid

C12H24O4 — CID 175566732

IUPAC4,4-dimethylpentanoic acid;3-methylbutanoic acid
SMILESCC(C)(C)CCC(=O)O.CC(C)CC(=O)O
InChIInChI=1S/C7H14O2.C5H10O2/c1-7(2,3)5-4-6(8)9;1-4(2)3-5(6)7/h4-5H2,1-3H3,(H,8,9);4H,3H2,1-2H3,(H,6,7)
InChIKeyUQXNZZHRDRRVSV-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.01
Rot. Bonds4

About 4,4-dimethylpentanoic acid;3-methylbutanoic acid

4,4-dimethylpentanoic acid;3-methylbutanoic acid (PubChem CID 175566732) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4,4-dimethylpentanoic acid;3-methylbutanoic acid.

Molecular Properties

Compound Name4,4-dimethylpentanoic acid;3-methylbutanoic acid
PubChem CID175566732
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4,4-dimethylpentanoic acid;3-methylbutanoic acid
SMILESCC(C)(C)CCC(=O)O.CC(C)CC(=O)O
InChIInChI=1S/C7H14O2.C5H10O2/c1-7(2,3)5-4-6(8)9;1-4(2)3-5(6)7/h4-5H2,1-3H3,(H,8,9);4H,3H2,1-2H3,(H,6,7)
InChIKeyUQXNZZHRDRRVSV-UHFFFAOYSA-N
XLogP3.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutanoic acid
CID 20849036
2,7,7-trimethyloctan-4-one
CID 62619842
5,5-dimethylhexanoic acid;4,4-dimethylpentanoic acid;methane;2-methylpropane
CID 165061333
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
hydrazine;3-methylbutanoic acid
CID 175217584
3-methylbutanoic acid;pentanoic acid
CID 87150377
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463
6,6-dimethylheptanoic acid;7-methyloctanoic acid
CID 158485923
copper;7,7-dimethyloctanoic acid;6-methylheptanoic acid
CID 91844645

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentanoic acid;3-methylbutanoic acid?
The IUPAC name of 4,4-dimethylpentanoic acid;3-methylbutanoic acid (CID 175566732) is 4,4-dimethylpentanoic acid;3-methylbutanoic acid.
What is the SMILES notation for 4,4-dimethylpentanoic acid;3-methylbutanoic acid?
The canonical SMILES for 4,4-dimethylpentanoic acid;3-methylbutanoic acid is CC(C)(C)CCC(=O)O.CC(C)CC(=O)O.
What is the InChIKey of 4,4-dimethylpentanoic acid;3-methylbutanoic acid?
The InChIKey is UQXNZZHRDRRVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C5H10O2/c1-7(2,3)5-4-6(8)9;1-4(2)3-5(6)7/h4-5H2,1-3H3,(H,8,9);4H,3H2,1-2H3,(H,6,7).
What are the key properties of 4,4-dimethylpentanoic acid;3-methylbutanoic acid?
4,4-dimethylpentanoic acid;3-methylbutanoic acid has a molecular weight of 232.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentanoic acid;3-methylbutanoic acid is sourced from PubChem (CID 175566732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).