(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide

C12H23NO3 — CID 11447544

IUPAC(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
SMILESCCC[C@@H](O)[C@H](O)/C=C/C(=O)NCC(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16)/b7-6+/t10-,11-/m1/s1
InChIKeyDVFBBRGYRFXMCJ-AFPRHGJPSA-N
MW229.32 g/mol
LogP0.84
Rot. Bonds7

About (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide

(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide (PubChem CID 11447544) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide.

Molecular Properties

Compound Name(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
PubChem CID11447544
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide
SMILESCCC[C@@H](O)[C@H](O)/C=C/C(=O)NCC(C)C
InChIInChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16)/b7-6+/t10-,11-/m1/s1
InChIKeyDVFBBRGYRFXMCJ-AFPRHGJPSA-N
XLogP0.84
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The IUPAC name of (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide (CID 11447544) is (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide.
What is the SMILES notation for (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The canonical SMILES for (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide is CCC[C@@H](O)[C@H](O)/C=C/C(=O)NCC(C)C.
What is the InChIKey of (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
The InChIKey is DVFBBRGYRFXMCJ-AFPRHGJPSA-N. The full InChI is InChI=1S/C12H23NO3/c1-4-5-10(14)11(15)6-7-12(16)13-8-9(2)3/h6-7,9-11,14-15H,4-5,8H2,1-3H3,(H,13,16)/b7-6+/t10-,11-/m1/s1.
What are the key properties of (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide?
(E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide has a molecular weight of 229.32 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-4,5-dihydroxy-N-(2-methylpropyl)oct-2-enamide is sourced from PubChem (CID 11447544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).