4-methylpentanoic acid;2-methylpropan-1-ol;hydrate

C10H24O4 — CID 87856192

IUPAC4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
SMILESCC(C)CCC(=O)O.CC(C)CO.O
InChIInChI=1S/C6H12O2.C4H10O.H2O/c1-5(2)3-4-6(7)8;1-4(2)3-5;/h5H,3-4H2,1-2H3,(H,7,8);4-5H,3H2,1-2H3;1H2
InChIKeyGGRUYNUASAPOHR-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.32
Rot. Bonds4

About 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate

4-methylpentanoic acid;2-methylpropan-1-ol;hydrate (PubChem CID 87856192) has the molecular formula C10H24O4 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate.

Molecular Properties

Compound Name4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
PubChem CID87856192
Molecular FormulaC10H24O4
Molecular Weight208.30 g/mol
Exact Mass208.17
IUPAC Name4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
SMILESCC(C)CCC(=O)O.CC(C)CO.O
InChIInChI=1S/C6H12O2.C4H10O.H2O/c1-5(2)3-4-6(7)8;1-4(2)3-5;/h5H,3-4H2,1-2H3,(H,7,8);4-5H,3H2,1-2H3;1H2
InChIKeyGGRUYNUASAPOHR-UHFFFAOYSA-N
XLogP1.32
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-methylpentanoic acid;octanoic acid
CID 88696485
acetylene;butanoic acid;methanamine;4-methylpentanoic acid
CID 170707206
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
butanoic acid;2-methylpentane
CID 87252946
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
16-methylheptadecanoic acid
CID 87200881
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
4-(3-methylbutylsulfanyl)pentanoic acid
CID 107746382

Frequently Asked Questions

What is the IUPAC name of 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate?
The IUPAC name of 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate (CID 87856192) is 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate.
What is the SMILES notation for 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate?
The canonical SMILES for 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate is CC(C)CCC(=O)O.CC(C)CO.O.
What is the InChIKey of 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate?
The InChIKey is GGRUYNUASAPOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10O.H2O/c1-5(2)3-4-6(7)8;1-4(2)3-5;/h5H,3-4H2,1-2H3,(H,7,8);4-5H,3H2,1-2H3;1H2.
What are the key properties of 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate?
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate has a molecular weight of 208.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentanoic acid;2-methylpropan-1-ol;hydrate is sourced from PubChem (CID 87856192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).