CID 91486500

C20H34BNO3 — CID 91486500

IUPAC—
SMILES[B]C1CCCC(CCC2CC(C(=O)O)=NO2)CCCC(C)(C)CC1C
InChIInChI=1S/C20H34BNO3/c1-14-13-20(2,3)11-5-7-15(6-4-8-17(14)21)9-10-16-12-18(19(23)24)22-25-16/h14-17H,4-13H2,1-3H3,(H,23,24)
InChIKeyMUSLLXJIUUNOJC-UHFFFAOYSA-N
MW347.31 g/mol
LogP4.98
Rot. Bonds4

About CID 91486500

CID 91486500 (PubChem CID 91486500) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol.

Molecular Properties

Compound NameCID 91486500
PubChem CID91486500
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Name—
SMILES[B]C1CCCC(CCC2CC(C(=O)O)=NO2)CCCC(C)(C)CC1C
InChIInChI=1S/C20H34BNO3/c1-14-13-20(2,3)11-5-7-15(6-4-8-17(14)21)9-10-16-12-18(19(23)24)22-25-16/h14-17H,4-13H2,1-3H3,(H,23,24)
InChIKeyMUSLLXJIUUNOJC-UHFFFAOYSA-N
XLogP4.98
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91486500?
The IUPAC name of CID 91486500 (CID 91486500) is not available.
What is the SMILES notation for CID 91486500?
The canonical SMILES for CID 91486500 is [B]C1CCCC(CCC2CC(C(=O)O)=NO2)CCCC(C)(C)CC1C.
What is the InChIKey of CID 91486500?
The InChIKey is MUSLLXJIUUNOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BNO3/c1-14-13-20(2,3)11-5-7-15(6-4-8-17(14)21)9-10-16-12-18(19(23)24)22-25-16/h14-17H,4-13H2,1-3H3,(H,23,24).
What are the key properties of CID 91486500?
CID 91486500 has a molecular weight of 347.31 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91486500 is sourced from PubChem (CID 91486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).