CID 174377962

C18H34BO3 — CID 174377962

IUPAC—
SMILESCCCCCCCCCCCCO[B]c1ccccc1.O.O
InChIInChI=1S/C18H30BO.2H2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19-18-15-12-11-13-16-18;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H2
InChIKeyZEZYJURGNIYIEO-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.22
Rot. Bonds13

About CID 174377962

CID 174377962 (PubChem CID 174377962) has the molecular formula C18H34BO3 and a molecular weight of 309.28 g/mol.

Molecular Properties

Compound NameCID 174377962
PubChem CID174377962
Molecular FormulaC18H34BO3
Molecular Weight309.28 g/mol
Exact Mass309.26
IUPAC Name—
SMILESCCCCCCCCCCCCO[B]c1ccccc1.O.O
InChIInChI=1S/C18H30BO.2H2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19-18-15-12-11-13-16-18;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H2
InChIKeyZEZYJURGNIYIEO-UHFFFAOYSA-N
XLogP3.22
TPSA72.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of CID 174377962?
The IUPAC name of CID 174377962 (CID 174377962) is not available.
What is the SMILES notation for CID 174377962?
The canonical SMILES for CID 174377962 is CCCCCCCCCCCCO[B]c1ccccc1.O.O.
What is the InChIKey of CID 174377962?
The InChIKey is ZEZYJURGNIYIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BO.2H2O/c1-2-3-4-5-6-7-8-9-10-14-17-20-19-18-15-12-11-13-16-18;;/h11-13,15-16H,2-10,14,17H2,1H3;2*1H2.
What are the key properties of CID 174377962?
CID 174377962 has a molecular weight of 309.28 g/mol, XLogP of 3.22, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174377962 is sourced from PubChem (CID 174377962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).