(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide

C12H23NO3 — CID 11817060

IUPAC(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide
SMILESC=C[C@@H](C)[C@@H](CCO)[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C12H23NO3/c1-6-9(2)11(7-8-14)10(3)12(15)13(4)16-5/h6,9-11,14H,1,7-8H2,2-5H3/t9-,10-,11-/m1/s1
InChIKeyMVXNONWDOCAHNR-GMTAPVOTSA-N
MW229.32 g/mol
LogP1.46
Rot. Bonds7

About (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide

(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide (PubChem CID 11817060) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide.

Molecular Properties

Compound Name(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide
PubChem CID11817060
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide
SMILESC=C[C@@H](C)[C@@H](CCO)[C@@H](C)C(=O)N(C)OC
InChIInChI=1S/C12H23NO3/c1-6-9(2)11(7-8-14)10(3)12(15)13(4)16-5/h6,9-11,14H,1,7-8H2,2-5H3/t9-,10-,11-/m1/s1
InChIKeyMVXNONWDOCAHNR-GMTAPVOTSA-N
XLogP1.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2R)-4-hydroxybutan-2-yl]-N-methoxy-N-methylpent-4-enamide
CID 16087691
3-(2-hydroxyethyl)-N,N-dimethylpent-4-enamide
CID 56957285

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide?
The IUPAC name of (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide (CID 11817060) is (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide.
What is the SMILES notation for (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide?
The canonical SMILES for (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide is C=C[C@@H](C)[C@@H](CCO)[C@@H](C)C(=O)N(C)OC.
What is the InChIKey of (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide?
The InChIKey is MVXNONWDOCAHNR-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-9(2)11(7-8-14)10(3)12(15)13(4)16-5/h6,9-11,14H,1,7-8H2,2-5H3/t9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide?
(2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide has a molecular weight of 229.32 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-(2-hydroxyethyl)-N-methoxy-N,2,4-trimethylhex-5-enamide is sourced from PubChem (CID 11817060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).