CID 174741843

C6H12BO2 — CID 174741843

IUPAC—
SMILESCCCCCC(=O)O.[B]
InChIInChI=1S/C6H12O2.B/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
InChIKeyBTKPASXZBSDZLX-UHFFFAOYSA-N
MW126.97 g/mol
LogP1.27
Rot. Bonds4

About CID 174741843

CID 174741843 (PubChem CID 174741843) has the molecular formula C6H12BO2 and a molecular weight of 126.97 g/mol.

Molecular Properties

Compound NameCID 174741843
PubChem CID174741843
Molecular FormulaC6H12BO2
Molecular Weight126.97 g/mol
Exact Mass127.09
IUPAC Name—
SMILESCCCCCC(=O)O.[B]
InChIInChI=1S/C6H12O2.B/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);
InChIKeyBTKPASXZBSDZLX-UHFFFAOYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.97
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 CID 174741843?
The IUPAC name of CID 174741843 (CID 174741843) is not available.
What is the SMILES notation for CID 174741843?
The canonical SMILES for CID 174741843 is CCCCCC(=O)O.[B].
What is the InChIKey of CID 174741843?
The InChIKey is BTKPASXZBSDZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.B/c1-2-3-4-5-6(7)8;/h2-5H2,1H3,(H,7,8);.
What are the key properties of CID 174741843?
CID 174741843 has a molecular weight of 126.97 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174741843 is sourced from PubChem (CID 174741843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).