butane;bis(dodecanoic acid)

C32H68O4 — CID 173065671

IUPACbutane;bis(dodecanoic acid)
SMILESCCCC.CCCC.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2.2C4H10/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2/h2*2-11H2,1H3,(H,13,14);2*3-4H2,1-2H3
InChIKeyHIQWNZPFKREURP-UHFFFAOYSA-N
MW516.89 g/mol
LogP11.60
Rot. Bonds22

About butane;bis(dodecanoic acid)

butane;bis(dodecanoic acid) (PubChem CID 173065671) has the molecular formula C32H68O4 and a molecular weight of 516.89 g/mol. Its IUPAC name is butane;bis(dodecanoic acid).

Molecular Properties

Compound Namebutane;bis(dodecanoic acid)
PubChem CID173065671
Molecular FormulaC32H68O4
Molecular Weight516.89 g/mol
Exact Mass516.51
IUPAC Namebutane;bis(dodecanoic acid)
SMILESCCCC.CCCC.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O
InChIInChI=1S/2C12H24O2.2C4H10/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2/h2*2-11H2,1H3,(H,13,14);2*3-4H2,1-2H3
InChIKeyHIQWNZPFKREURP-UHFFFAOYSA-N
XLogP11.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.89
LogP ≤ 511.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
butane;hexanoic acid
CID 87467677
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;bis(dodecanoic acid)?
The IUPAC name of butane;bis(dodecanoic acid) (CID 173065671) is butane;bis(dodecanoic acid).
What is the SMILES notation for butane;bis(dodecanoic acid)?
The canonical SMILES for butane;bis(dodecanoic acid) is CCCC.CCCC.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.
What is the InChIKey of butane;bis(dodecanoic acid)?
The InChIKey is HIQWNZPFKREURP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24O2.2C4H10/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2/h2*2-11H2,1H3,(H,13,14);2*3-4H2,1-2H3.
What are the key properties of butane;bis(dodecanoic acid)?
butane;bis(dodecanoic acid) has a molecular weight of 516.89 g/mol, XLogP of 11.60, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(dodecanoic acid) is sourced from PubChem (CID 173065671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).