butanoic acid;2-methylpropyl 2-methylpropanoate

C12H24O4 — CID 174912688

IUPACbutanoic acid;2-methylpropyl 2-methylpropanoate
SMILESCC(C)COC(=O)C(C)C.CCCC(=O)O
InChIInChI=1S/C8H16O2.C4H8O2/c1-6(2)5-10-8(9)7(3)4;1-2-3-4(5)6/h6-7H,5H2,1-4H3;2-3H2,1H3,(H,5,6)
InChIKeyVRLRHAABLPJNEW-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.71
Rot. Bonds5

About butanoic acid;2-methylpropyl 2-methylpropanoate

butanoic acid;2-methylpropyl 2-methylpropanoate (PubChem CID 174912688) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is butanoic acid;2-methylpropyl 2-methylpropanoate.

Molecular Properties

Compound Namebutanoic acid;2-methylpropyl 2-methylpropanoate
PubChem CID174912688
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Namebutanoic acid;2-methylpropyl 2-methylpropanoate
SMILESCC(C)COC(=O)C(C)C.CCCC(=O)O
InChIInChI=1S/C8H16O2.C4H8O2/c1-6(2)5-10-8(9)7(3)4;1-2-3-4(5)6/h6-7H,5H2,1-4H3;2-3H2,1H3,(H,5,6)
InChIKeyVRLRHAABLPJNEW-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze butanoic acid;2-methylpropyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butanoic acid;2-methylpropanoic acid
CID 87150327
1-aminoethanol;butanoic acid
CID 173051358
butanoic acid;1-methoxyethanamine
CID 174560257
butanoic acid;2-methylpentane
CID 87252946
butanoic acid;2-methylpropanoyl chloride
CID 158101485
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767
butanoic acid;praseodymium
CID 88777452
azane;butanoic acid
CID 175057491

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylpropyl 2-methylpropanoate?
The IUPAC name of butanoic acid;2-methylpropyl 2-methylpropanoate (CID 174912688) is butanoic acid;2-methylpropyl 2-methylpropanoate.
What is the SMILES notation for butanoic acid;2-methylpropyl 2-methylpropanoate?
The canonical SMILES for butanoic acid;2-methylpropyl 2-methylpropanoate is CC(C)COC(=O)C(C)C.CCCC(=O)O.
What is the InChIKey of butanoic acid;2-methylpropyl 2-methylpropanoate?
The InChIKey is VRLRHAABLPJNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C4H8O2/c1-6(2)5-10-8(9)7(3)4;1-2-3-4(5)6/h6-7H,5H2,1-4H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-methylpropyl 2-methylpropanoate?
butanoic acid;2-methylpropyl 2-methylpropanoate has a molecular weight of 232.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylpropyl 2-methylpropanoate is sourced from PubChem (CID 174912688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).