12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide

C16H26BrNO4 — CID 11014269

IUPAC12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
SMILESO=C(CCCCCCCCCBr)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H26BrNO4/c17-10-7-5-3-1-2-4-6-8-13(19)12-15(20)18-14-9-11-22-16(14)21/h14H,1-12H2,(H,18,20)/t14-/m0/s1
InChIKeyMFIDBONUUKUYNV-AWEZNQCLSA-N
MW376.29 g/mol
LogP2.89
Rot. Bonds12

About 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide

12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide (PubChem CID 11014269) has the molecular formula C16H26BrNO4 and a molecular weight of 376.29 g/mol. Its IUPAC name is 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide.

Molecular Properties

Compound Name12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
PubChem CID11014269
Molecular FormulaC16H26BrNO4
Molecular Weight376.29 g/mol
Exact Mass375.10
IUPAC Name12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide
SMILESO=C(CCCCCCCCCBr)CC(=O)N[C@H]1CCOC1=O
InChIInChI=1S/C16H26BrNO4/c17-10-7-5-3-1-2-4-6-8-13(19)12-15(20)18-14-9-11-22-16(14)21/h14H,1-12H2,(H,18,20)/t14-/m0/s1
InChIKeyMFIDBONUUKUYNV-AWEZNQCLSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide?
The IUPAC name of 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide (CID 11014269) is 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide.
What is the SMILES notation for 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide?
The canonical SMILES for 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide is O=C(CCCCCCCCCBr)CC(=O)N[C@H]1CCOC1=O.
What is the InChIKey of 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide?
The InChIKey is MFIDBONUUKUYNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26BrNO4/c17-10-7-5-3-1-2-4-6-8-13(19)12-15(20)18-14-9-11-22-16(14)21/h14H,1-12H2,(H,18,20)/t14-/m0/s1.
What are the key properties of 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide?
12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide has a molecular weight of 376.29 g/mol, XLogP of 2.89, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-oxo-N-[(3S)-2-oxooxolan-3-yl]dodecanamide is sourced from PubChem (CID 11014269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).