butanoic acid;octakis(hexane)

C52H120O2 — CID 173316169

IUPACbutanoic acid;octakis(hexane)
SMILESCCCC(=O)O.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC
InChIInChI=1S/8C6H14.C4H8O2/c8*1-3-5-6-4-2;1-2-3-4(5)6/h8*3-6H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyDNGVNFNFWJHTOD-UHFFFAOYSA-N
MW777.53 g/mol
LogP21.56
Rot. Bonds26

About butanoic acid;octakis(hexane)

butanoic acid;octakis(hexane) (PubChem CID 173316169) has the molecular formula C52H120O2 and a molecular weight of 777.53 g/mol. Its IUPAC name is butanoic acid;octakis(hexane).

Molecular Properties

Compound Namebutanoic acid;octakis(hexane)
PubChem CID173316169
Molecular FormulaC52H120O2
Molecular Weight777.53 g/mol
Exact Mass776.93
IUPAC Namebutanoic acid;octakis(hexane)
SMILESCCCC(=O)O.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC
InChIInChI=1S/8C6H14.C4H8O2/c8*1-3-5-6-4-2;1-2-3-4(5)6/h8*3-6H2,1-2H3;2-3H2,1H3,(H,5,6)
InChIKeyDNGVNFNFWJHTOD-UHFFFAOYSA-N
XLogP21.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.53
LogP ≤ 521.56
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

butanoic acid;hexane
CID 173374540
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;heptahydrofluoride
CID 172757824
dialuminum;butanoic acid
CID 175897781
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;dihydrochloride
CID 173423767

Frequently Asked Questions

What is the IUPAC name of butanoic acid;octakis(hexane)?
The IUPAC name of butanoic acid;octakis(hexane) (CID 173316169) is butanoic acid;octakis(hexane).
What is the SMILES notation for butanoic acid;octakis(hexane)?
The canonical SMILES for butanoic acid;octakis(hexane) is CCCC(=O)O.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.CCCCCC.
What is the InChIKey of butanoic acid;octakis(hexane)?
The InChIKey is DNGVNFNFWJHTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/8C6H14.C4H8O2/c8*1-3-5-6-4-2;1-2-3-4(5)6/h8*3-6H2,1-2H3;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;octakis(hexane)?
butanoic acid;octakis(hexane) has a molecular weight of 777.53 g/mol, XLogP of 21.56, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;octakis(hexane) is sourced from PubChem (CID 173316169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).