CID 58482597

C14H22BNO4 — CID 58482597

IUPAC—
SMILES[B]CN(C)C(=O)C(C)(C)C(=O)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C14H22BNO4/c1-9(17)13(2,3)10(18)7-11(19)14(4,5)12(20)16(6)8-15/h7-8H2,1-6H3
InChIKeyLTAJDMHCGKOYRQ-UHFFFAOYSA-N
MW279.14 g/mol
LogP0.74
Rot. Bonds7

About CID 58482597

CID 58482597 (PubChem CID 58482597) has the molecular formula C14H22BNO4 and a molecular weight of 279.14 g/mol.

Molecular Properties

Compound NameCID 58482597
PubChem CID58482597
Molecular FormulaC14H22BNO4
Molecular Weight279.14 g/mol
Exact Mass279.16
IUPAC Name—
SMILES[B]CN(C)C(=O)C(C)(C)C(=O)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C14H22BNO4/c1-9(17)13(2,3)10(18)7-11(19)14(4,5)12(20)16(6)8-15/h7-8H2,1-6H3
InChIKeyLTAJDMHCGKOYRQ-UHFFFAOYSA-N
XLogP0.74
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58482597?
The IUPAC name of CID 58482597 (CID 58482597) is not available.
What is the SMILES notation for CID 58482597?
The canonical SMILES for CID 58482597 is [B]CN(C)C(=O)C(C)(C)C(=O)CC(=O)C(C)(C)C(C)=O.
What is the InChIKey of CID 58482597?
The InChIKey is LTAJDMHCGKOYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO4/c1-9(17)13(2,3)10(18)7-11(19)14(4,5)12(20)16(6)8-15/h7-8H2,1-6H3.
What are the key properties of CID 58482597?
CID 58482597 has a molecular weight of 279.14 g/mol, XLogP of 0.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58482597 is sourced from PubChem (CID 58482597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).