butanoic acid;hexane

C86H174O40 — CID 173374540

IUPACbutanoic acid;hexane
SMILESCCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCC
InChIInChI=1S/C6H14.20C4H8O2/c1-3-5-6-4-2;20*1-2-3-4(5)6/h3-6H2,1-2H3;20*2-3H2,1H3,(H,5,6)
InChIKeyNEMJTLSAGDKGGJ-UHFFFAOYSA-N
MW1848.30 g/mol
LogP20.01
Rot. Bonds43

About butanoic acid;hexane

butanoic acid;hexane (PubChem CID 173374540) has the molecular formula C86H174O40 and a molecular weight of 1848.30 g/mol. Its IUPAC name is butanoic acid;hexane.

Molecular Properties

Compound Namebutanoic acid;hexane
PubChem CID173374540
Molecular FormulaC86H174O40
Molecular Weight1848.30 g/mol
Exact Mass1847.16
IUPAC Namebutanoic acid;hexane
SMILESCCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCC
InChIInChI=1S/C6H14.20C4H8O2/c1-3-5-6-4-2;20*1-2-3-4(5)6/h3-6H2,1-2H3;20*2-3H2,1H3,(H,5,6)
InChIKeyNEMJTLSAGDKGGJ-UHFFFAOYSA-N
XLogP20.01
TPSA746.00 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds43
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.30
LogP ≤ 520.01
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze butanoic acid;hexane 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;octakis(hexane)
CID 173316169
butanoic acid;pentane
CID 87072992
butanoic acid;heptanoic acid
CID 88628383
butanoic acid;tetradecanoic acid
CID 157185085
bis(butanedioic acid);decane
CID 159628544
butanoic acid;chloroform;hexane;methanol
CID 173044097
azane;butanoic acid
CID 175057491
butanoic acid;mercury
CID 87059277
butanoic acid;zirconium
CID 87090666
butanoic acid;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269

Frequently Asked Questions

What is the IUPAC name of butanoic acid;hexane?
The IUPAC name of butanoic acid;hexane (CID 173374540) is butanoic acid;hexane.
What is the SMILES notation for butanoic acid;hexane?
The canonical SMILES for butanoic acid;hexane is CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCC.
What is the InChIKey of butanoic acid;hexane?
The InChIKey is NEMJTLSAGDKGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.20C4H8O2/c1-3-5-6-4-2;20*1-2-3-4(5)6/h3-6H2,1-2H3;20*2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;hexane?
butanoic acid;hexane has a molecular weight of 1848.30 g/mol, XLogP of 20.01, 43 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;hexane is sourced from PubChem (CID 173374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).