bis(hexane);tetradecanoic acid

C26H56O2 — CID 173301731

IUPACbis(hexane);tetradecanoic acid
SMILESCCCCCC.CCCCCC.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;2*1-3-5-6-4-2/h2-13H2,1H3,(H,15,16);2*3-6H2,1-2H3
InChIKeyCXTWJBSQRAOACL-UHFFFAOYSA-N
MW400.73 g/mol
LogP9.95
Rot. Bonds18

About bis(hexane);tetradecanoic acid

bis(hexane);tetradecanoic acid (PubChem CID 173301731) has the molecular formula C26H56O2 and a molecular weight of 400.73 g/mol. Its IUPAC name is bis(hexane);tetradecanoic acid.

Molecular Properties

Compound Namebis(hexane);tetradecanoic acid
PubChem CID173301731
Molecular FormulaC26H56O2
Molecular Weight400.73 g/mol
Exact Mass400.43
IUPAC Namebis(hexane);tetradecanoic acid
SMILESCCCCCC.CCCCCC.CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;2*1-3-5-6-4-2/h2-13H2,1H3,(H,15,16);2*3-6H2,1-2H3
InChIKeyCXTWJBSQRAOACL-UHFFFAOYSA-N
XLogP9.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.73
LogP ≤ 59.95
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

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
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of bis(hexane);tetradecanoic acid?
The IUPAC name of bis(hexane);tetradecanoic acid (CID 173301731) is bis(hexane);tetradecanoic acid.
What is the SMILES notation for bis(hexane);tetradecanoic acid?
The canonical SMILES for bis(hexane);tetradecanoic acid is CCCCCC.CCCCCC.CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of bis(hexane);tetradecanoic acid?
The InChIKey is CXTWJBSQRAOACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;2*1-3-5-6-4-2/h2-13H2,1H3,(H,15,16);2*3-6H2,1-2H3.
What are the key properties of bis(hexane);tetradecanoic acid?
bis(hexane);tetradecanoic acid has a molecular weight of 400.73 g/mol, XLogP of 9.95, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexane);tetradecanoic acid is sourced from PubChem (CID 173301731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).