CID 58482578

C13H22BNO3 — CID 58482578

IUPAC—
SMILES[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C13H22BNO3/c1-9(16)13(4,5)10(17)7-12(2,3)11(18)15(6)8-14/h7-8H2,1-6H3
InChIKeyRNOLCONUDHOZLZ-UHFFFAOYSA-N
MW251.13 g/mol
LogP1.17
Rot. Bonds6

About CID 58482578

CID 58482578 (PubChem CID 58482578) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol.

Molecular Properties

Compound NameCID 58482578
PubChem CID58482578
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Name—
SMILES[B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C13H22BNO3/c1-9(16)13(4,5)10(17)7-12(2,3)11(18)15(6)8-14/h7-8H2,1-6H3
InChIKeyRNOLCONUDHOZLZ-UHFFFAOYSA-N
XLogP1.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N,5,5-tetramethyl-4-oxohexanamide
CID 102472535
N,N,3,5,5-pentamethyl-4-oxohexanamide
CID 134973182
N,N,5,5-tetramethyl-2,4-dioxohexanamide
CID 15702285
N-ethyl-N,2,2,5,5-pentamethyl-4,6-dioxoheptanamide
CID 58352659
CID 58482584
CID 58482584
CID 58482597
CID 58482597
N,N,5-trimethyl-4-oxoheptanamide
CID 88975124
3-(2,2-dimethylpropanoyl)-N,N-diethyl-5,5-dimethyl-4-oxohexanamide
CID 91568368
N,N,9,9-tetramethyl-8-oxodecanamide
CID 134452668
N,N,10,10-tetramethyl-9-oxoundecanamide
CID 134452669
N,N,11,11-tetramethyl-10-oxododecanamide
CID 134452670
N,N,7,7-tetramethyl-6-oxooctanamide
CID 134452672

Frequently Asked Questions

What is the IUPAC name of CID 58482578?
The IUPAC name of CID 58482578 (CID 58482578) is not available.
What is the SMILES notation for CID 58482578?
The canonical SMILES for CID 58482578 is [B]CN(C)C(=O)C(C)(C)CC(=O)C(C)(C)C(C)=O.
What is the InChIKey of CID 58482578?
The InChIKey is RNOLCONUDHOZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-9(16)13(4,5)10(17)7-12(2,3)11(18)15(6)8-14/h7-8H2,1-6H3.
What are the key properties of CID 58482578?
CID 58482578 has a molecular weight of 251.13 g/mol, XLogP of 1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58482578 is sourced from PubChem (CID 58482578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).