N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide

C9H18INO3 — CID 138744973

IUPACN-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide
SMILESCC(CCCCNC(=O)CI)C(O)O
InChIInChI=1S/C9H18INO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7,9,13-14H,2-6H2,1H3,(H,11,12)
InChIKeyJRSWOMJZAPBWME-UHFFFAOYSA-N
MW315.15 g/mol
LogP0.65
Rot. Bonds7

About N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide

N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide (PubChem CID 138744973) has the molecular formula C9H18INO3 and a molecular weight of 315.15 g/mol. Its IUPAC name is N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide.

Molecular Properties

Compound NameN-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide
PubChem CID138744973
Molecular FormulaC9H18INO3
Molecular Weight315.15 g/mol
Exact Mass315.03
IUPAC NameN-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide
SMILESCC(CCCCNC(=O)CI)C(O)O
InChIInChI=1S/C9H18INO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7,9,13-14H,2-6H2,1H3,(H,11,12)
InChIKeyJRSWOMJZAPBWME-UHFFFAOYSA-N
XLogP0.65
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[(5S)-5-[(2-iodoacetyl)amino]-6-oxoheptyl]acetamide
CID 118136970
N-(6-acetamidohexyl)-2-iodoacetamide
CID 89340654
N-(6-aminohexyl)-2-iodoacetamide
CID 129106348
5-[(2-iodoacetyl)amino]pentanoic acid
CID 3080900
N-[2-[(1-hydroxy-2-methylpropyl)amino]ethyl]-2-iodoacetamide
CID 138614680
N-(6-hydroxyheptyl)propanamide
CID 91284740
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
5-hydroxy-N-[4-(5-hydroxyhexanoylamino)butyl]hexanamide
CID 101050420
N-(4-aminobutyl)-4-hydroxypentanamide
CID 79203295
6-[(2-iodoacetyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]hexanamide
CID 174947831
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007

Frequently Asked Questions

What is the IUPAC name of N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide?
The IUPAC name of N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide (CID 138744973) is N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide.
What is the SMILES notation for N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide?
The canonical SMILES for N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide is CC(CCCCNC(=O)CI)C(O)O.
What is the InChIKey of N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide?
The InChIKey is JRSWOMJZAPBWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18INO3/c1-7(9(13)14)4-2-3-5-11-8(12)6-10/h7,9,13-14H,2-6H2,1H3,(H,11,12).
What are the key properties of N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide?
N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide has a molecular weight of 315.15 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dihydroxy-5-methylhexyl)-2-iodoacetamide is sourced from PubChem (CID 138744973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).