butane;hexanoic acid

C10H22O2 — CID 87467677

IUPACbutane;hexanoic acid
SMILESCCCC.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H2,1H3,(H,7,8);3-4H2,1-2H3
InChIKeyXFTNCDXFWKJJMP-UHFFFAOYSA-N
MW174.28 g/mol
LogP3.46
Rot. Bonds5

About butane;hexanoic acid

butane;hexanoic acid (PubChem CID 87467677) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is butane;hexanoic acid.

Molecular Properties

Compound Namebutane;hexanoic acid
PubChem CID87467677
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Namebutane;hexanoic acid
SMILESCCCC.CCCCCC(=O)O
InChIInChI=1S/C6H12O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H2,1H3,(H,7,8);3-4H2,1-2H3
InChIKeyXFTNCDXFWKJJMP-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butane;bis(dodecanoic acid)
CID 173065671
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912

Frequently Asked Questions

What is the IUPAC name of butane;hexanoic acid?
The IUPAC name of butane;hexanoic acid (CID 87467677) is butane;hexanoic acid.
What is the SMILES notation for butane;hexanoic acid?
The canonical SMILES for butane;hexanoic acid is CCCC.CCCCCC(=O)O.
What is the InChIKey of butane;hexanoic acid?
The InChIKey is XFTNCDXFWKJJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C4H10/c1-2-3-4-5-6(7)8;1-3-4-2/h2-5H2,1H3,(H,7,8);3-4H2,1-2H3.
What are the key properties of butane;hexanoic acid?
butane;hexanoic acid has a molecular weight of 174.28 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;hexanoic acid is sourced from PubChem (CID 87467677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).