(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one

C11H20INO — CID 118213569

IUPAC(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one
SMILESC/C=C\CC(=O)[C@H](C)NCC[C@@H](C)I
InChIInChI=1S/C11H20INO/c1-4-5-6-11(14)10(3)13-8-7-9(2)12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4-/t9-,10+/m1/s1
InChIKeyHZRBLLFNSFZGCC-OOMSKYPHSA-N
MW309.19 g/mol
LogP2.71
Rot. Bonds7

About (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one

(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one (PubChem CID 118213569) has the molecular formula C11H20INO and a molecular weight of 309.19 g/mol. Its IUPAC name is (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one.

Molecular Properties

Compound Name(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one
PubChem CID118213569
Molecular FormulaC11H20INO
Molecular Weight309.19 g/mol
Exact Mass309.06
IUPAC Name(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one
SMILESC/C=C\CC(=O)[C@H](C)NCC[C@@H](C)I
InChIInChI=1S/C11H20INO/c1-4-5-6-11(14)10(3)13-8-7-9(2)12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4-/t9-,10+/m1/s1
InChIKeyHZRBLLFNSFZGCC-OOMSKYPHSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one?
The IUPAC name of (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one (CID 118213569) is (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one.
What is the SMILES notation for (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one?
The canonical SMILES for (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one is C/C=C\CC(=O)[C@H](C)NCC[C@@H](C)I.
What is the InChIKey of (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one?
The InChIKey is HZRBLLFNSFZGCC-OOMSKYPHSA-N. The full InChI is InChI=1S/C11H20INO/c1-4-5-6-11(14)10(3)13-8-7-9(2)12/h4-5,9-10,13H,6-8H2,1-3H3/b5-4-/t9-,10+/m1/s1.
What are the key properties of (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one?
(Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one has a molecular weight of 309.19 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2S)-2-[[(3R)-3-iodobutyl]amino]hept-5-en-3-one is sourced from PubChem (CID 118213569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).