CID 153378424

C16H33BNO3 — CID 153378424

IUPAC—
SMILESCCCC(C)C(CCC[B]O)C(N)(CC(C)CC)C(=O)O
InChIInChI=1S/C16H33BNO3/c1-5-8-13(4)14(9-7-10-17-21)16(18,15(19)20)11-12(3)6-2/h12-14,21H,5-11,18H2,1-4H3,(H,19,20)
InChIKeyYNSQBVDIXKKBTA-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.07
Rot. Bonds12

About CID 153378424

CID 153378424 (PubChem CID 153378424) has the molecular formula C16H33BNO3 and a molecular weight of 298.26 g/mol.

Molecular Properties

Compound NameCID 153378424
PubChem CID153378424
Molecular FormulaC16H33BNO3
Molecular Weight298.26 g/mol
Exact Mass298.26
IUPAC Name—
SMILESCCCC(C)C(CCC[B]O)C(N)(CC(C)CC)C(=O)O
InChIInChI=1S/C16H33BNO3/c1-5-8-13(4)14(9-7-10-17-21)16(18,15(19)20)11-12(3)6-2/h12-14,21H,5-11,18H2,1-4H3,(H,19,20)
InChIKeyYNSQBVDIXKKBTA-UHFFFAOYSA-N
XLogP3.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-amino-2-ethyl-3-methylbutanoic acid
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(2R,4S)-2-amino-2,4-dimethyldecanoic acid
CID 151104039
4,8-dimethylundecanoic acid
CID 25230729
2,2,4,4,6-pentamethylnonanoic acid
CID 143847726
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
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3-methyl-2-propylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 153378424?
The IUPAC name of CID 153378424 (CID 153378424) is not available.
What is the SMILES notation for CID 153378424?
The canonical SMILES for CID 153378424 is CCCC(C)C(CCC[B]O)C(N)(CC(C)CC)C(=O)O.
What is the InChIKey of CID 153378424?
The InChIKey is YNSQBVDIXKKBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BNO3/c1-5-8-13(4)14(9-7-10-17-21)16(18,15(19)20)11-12(3)6-2/h12-14,21H,5-11,18H2,1-4H3,(H,19,20).
What are the key properties of CID 153378424?
CID 153378424 has a molecular weight of 298.26 g/mol, XLogP of 3.07, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153378424 is sourced from PubChem (CID 153378424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).