CID 57099974

C14H28BO2 — CID 57099974

IUPAC—
SMILESCCCCCCCC[B]OC(=O)CCCCC
InChIInChI=1S/C14H28BO2/c1-3-5-7-8-9-11-13-15-17-14(16)12-10-6-4-2/h3-13H2,1-2H3
InChIKeyLJKFUTZKCPLOTJ-UHFFFAOYSA-N
MW239.19 g/mol
LogP4.51
Rot. Bonds12

About CID 57099974

CID 57099974 (PubChem CID 57099974) has the molecular formula C14H28BO2 and a molecular weight of 239.19 g/mol.

Molecular Properties

Compound NameCID 57099974
PubChem CID57099974
Molecular FormulaC14H28BO2
Molecular Weight239.19 g/mol
Exact Mass239.22
IUPAC Name—
SMILESCCCCCCCC[B]OC(=O)CCCCC
InChIInChI=1S/C14H28BO2/c1-3-5-7-8-9-11-13-15-17-14(16)12-10-6-4-2/h3-13H2,1-2H3
InChIKeyLJKFUTZKCPLOTJ-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

oxoboranyl octadecanoate
CID 87257113
heptadecanoyl heptadecaneperoxoate
CID 53438513
henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
heptanoyl octaneperoxoate
CID 142686679
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
octanoyl tridecaneperoxoate
CID 141014591
acetic acid;octadecanoyl octadecanoate
CID 174501345
dodecanoyl dodecanoate;sulfane
CID 174888621
methyl heptadecanoate
CID 15609

Frequently Asked Questions

What is the IUPAC name of CID 57099974?
The IUPAC name of CID 57099974 (CID 57099974) is not available.
What is the SMILES notation for CID 57099974?
The canonical SMILES for CID 57099974 is CCCCCCCC[B]OC(=O)CCCCC.
What is the InChIKey of CID 57099974?
The InChIKey is LJKFUTZKCPLOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BO2/c1-3-5-7-8-9-11-13-15-17-14(16)12-10-6-4-2/h3-13H2,1-2H3.
What are the key properties of CID 57099974?
CID 57099974 has a molecular weight of 239.19 g/mol, XLogP of 4.51, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57099974 is sourced from PubChem (CID 57099974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).