butanoic acid;2-methylpentane

C10H22O2 — CID 87252946

IUPACbutanoic acid;2-methylpentane
SMILESCCCC(=O)O.CCCC(C)C
InChIInChI=1S/C6H14.C4H8O2/c1-4-5-6(2)3;1-2-3-4(5)6/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyRBHYBWYSPRQHDI-UHFFFAOYSA-N
MW174.28 g/mol
LogP3.31
Rot. Bonds4

About butanoic acid;2-methylpentane

butanoic acid;2-methylpentane (PubChem CID 87252946) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is butanoic acid;2-methylpentane.

Molecular Properties

Compound Namebutanoic acid;2-methylpentane
PubChem CID87252946
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Namebutanoic acid;2-methylpentane
SMILESCCCC(=O)O.CCCC(C)C
InChIInChI=1S/C6H14.C4H8O2/c1-4-5-6(2)3;1-2-3-4(5)6/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6)
InChIKeyRBHYBWYSPRQHDI-UHFFFAOYSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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butanoic acid;copper
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CID 87408506
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CID 175057491
CID 88693438
CID 88693438

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-methylpentane?
The IUPAC name of butanoic acid;2-methylpentane (CID 87252946) is butanoic acid;2-methylpentane.
What is the SMILES notation for butanoic acid;2-methylpentane?
The canonical SMILES for butanoic acid;2-methylpentane is CCCC(=O)O.CCCC(C)C.
What is the InChIKey of butanoic acid;2-methylpentane?
The InChIKey is RBHYBWYSPRQHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.C4H8O2/c1-4-5-6(2)3;1-2-3-4(5)6/h6H,4-5H2,1-3H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-methylpentane?
butanoic acid;2-methylpentane has a molecular weight of 174.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-methylpentane is sourced from PubChem (CID 87252946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).