3,3-dimethyl-2-propan-2-ylbutanoic acid

C9H18O2 — CID 594058

IUPAC3,3-dimethyl-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3,(H,10,11)
InChIKeyDUWPWJQHLHSXAJ-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.39
Rot. Bonds2

About 3,3-dimethyl-2-propan-2-ylbutanoic acid

3,3-dimethyl-2-propan-2-ylbutanoic acid (PubChem CID 594058) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 3,3-dimethyl-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-propan-2-ylbutanoic acid
PubChem CID594058
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name3,3-dimethyl-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3,(H,10,11)
InChIKeyDUWPWJQHLHSXAJ-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-propan-2-ylbutanoic acid?
The IUPAC name of 3,3-dimethyl-2-propan-2-ylbutanoic acid (CID 594058) is 3,3-dimethyl-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-propan-2-ylbutanoic acid?
The canonical SMILES for 3,3-dimethyl-2-propan-2-ylbutanoic acid is CC(C)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-propan-2-ylbutanoic acid?
The InChIKey is DUWPWJQHLHSXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)7(8(10)11)9(3,4)5/h6-7H,1-5H3,(H,10,11).
What are the key properties of 3,3-dimethyl-2-propan-2-ylbutanoic acid?
3,3-dimethyl-2-propan-2-ylbutanoic acid has a molecular weight of 158.24 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 594058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).