CID 158613455

C13H22BNO4 — CID 158613455

IUPAC—
SMILES[B]OC(=O)CCC(=O)NCCCCC(CC)C(C)=O
InChIInChI=1S/C13H22BNO4/c1-3-11(10(2)16)6-4-5-9-15-12(17)7-8-13(18)19-14/h11H,3-9H2,1-2H3,(H,15,17)
InChIKeyOETZRYVVLWKRKE-UHFFFAOYSA-N
MW267.13 g/mol
LogP1.29
Rot. Bonds10

About CID 158613455

CID 158613455 (PubChem CID 158613455) has the molecular formula C13H22BNO4 and a molecular weight of 267.13 g/mol.

Molecular Properties

Compound NameCID 158613455
PubChem CID158613455
Molecular FormulaC13H22BNO4
Molecular Weight267.13 g/mol
Exact Mass267.16
IUPAC Name—
SMILES[B]OC(=O)CCC(=O)NCCCCC(CC)C(C)=O
InChIInChI=1S/C13H22BNO4/c1-3-11(10(2)16)6-4-5-9-15-12(17)7-8-13(18)19-14/h11H,3-9H2,1-2H3,(H,15,17)
InChIKeyOETZRYVVLWKRKE-UHFFFAOYSA-N
XLogP1.29
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 158613455 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
N-[(5S)-5-ethyl-6-oxoheptyl]formamide
CID 159837872
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
methyl 4-[[(5S)-5-acetamido-6-(methylamino)-6-oxohexyl]amino]-4-oxobutanoate
CID 161373398
5-[(5-ethyl-6-oxoheptyl)amino]-5-oxo-2-(trideca-2,4,6,8,10,12-hexaynoylamino)pentanoic acid
CID 162245829
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
CID 59935078
4-ethyl-N-(2-hydroxyethyl)-5-oxohexanamide;3-ethyl-N-(2-hydroxyethyl)-4-oxopentanamide;4-ethyl-5-oxohexanoic acid
CID 160502961
2-ethyl-N-pentylhexanamide
CID 5123867
4-(dodecylamino)-4-oxobutaneperoxoic acid
CID 88608291
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
2-ethyl-N-(6-oxoheptyl)butanamide
CID 130267698

Frequently Asked Questions

What is the IUPAC name of CID 158613455?
The IUPAC name of CID 158613455 (CID 158613455) is not available.
What is the SMILES notation for CID 158613455?
The canonical SMILES for CID 158613455 is [B]OC(=O)CCC(=O)NCCCCC(CC)C(C)=O.
What is the InChIKey of CID 158613455?
The InChIKey is OETZRYVVLWKRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO4/c1-3-11(10(2)16)6-4-5-9-15-12(17)7-8-13(18)19-14/h11H,3-9H2,1-2H3,(H,15,17).
What are the key properties of CID 158613455?
CID 158613455 has a molecular weight of 267.13 g/mol, XLogP of 1.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158613455 is sourced from PubChem (CID 158613455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).