(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide

C11H16INO2 — CID 10495977

IUPAC(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide
SMILESC/C(=C\C=C\C=C/I)C(=O)N[C@@H](C)CO
InChIInChI=1S/C11H16INO2/c1-9(6-4-3-5-7-12)11(15)13-10(2)8-14/h3-7,10,14H,8H2,1-2H3,(H,13,15)/b4-3+,7-5-,9-6+/t10-/m0/s1
InChIKeyYRUZVYLFXVVWSA-PDXPZWSFSA-N
MW321.16 g/mol
LogP1.93
Rot. Bonds5

About (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide

(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide (PubChem CID 10495977) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide
PubChem CID10495977
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Name(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide
SMILESC/C(=C\C=C\C=C/I)C(=O)N[C@@H](C)CO
InChIInChI=1S/C11H16INO2/c1-9(6-4-3-5-7-12)11(15)13-10(2)8-14/h3-7,10,14H,8H2,1-2H3,(H,13,15)/b4-3+,7-5-,9-6+/t10-/m0/s1
InChIKeyYRUZVYLFXVVWSA-PDXPZWSFSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide (CID 10495977) is (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide is C/C(=C\C=C\C=C/I)C(=O)N[C@@H](C)CO.
What is the InChIKey of (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide?
The InChIKey is YRUZVYLFXVVWSA-PDXPZWSFSA-N. The full InChI is InChI=1S/C11H16INO2/c1-9(6-4-3-5-7-12)11(15)13-10(2)8-14/h3-7,10,14H,8H2,1-2H3,(H,13,15)/b4-3+,7-5-,9-6+/t10-/m0/s1.
What are the key properties of (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide?
(2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide has a molecular weight of 321.16 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-N-[(2S)-1-hydroxypropan-2-yl]-7-iodo-2-methylhepta-2,4,6-trienamide is sourced from PubChem (CID 10495977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).