(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide

C12H21NO3 — CID 10585407

IUPAC(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide
SMILESC=CCC(/C=C/C(=O)N(C)OC)CCCO
InChIInChI=1S/C12H21NO3/c1-4-6-11(7-5-10-14)8-9-12(15)13(2)16-3/h4,8-9,11,14H,1,5-7,10H2,2-3H3/b9-8+
InChIKeyWVOSYJNSZKQIAB-CMDGGOBGSA-N
MW227.30 g/mol
LogP1.53
Rot. Bonds8

About (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide

(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide (PubChem CID 10585407) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide.

Molecular Properties

Compound Name(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide
PubChem CID10585407
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide
SMILESC=CCC(/C=C/C(=O)N(C)OC)CCCO
InChIInChI=1S/C12H21NO3/c1-4-6-11(7-5-10-14)8-9-12(15)13(2)16-3/h4,8-9,11,14H,1,5-7,10H2,2-3H3/b9-8+
InChIKeyWVOSYJNSZKQIAB-CMDGGOBGSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-5-hydroxy-N-methoxy-N,6-dimethylhept-2-enamide
CID 10035716
(E,4S,5S)-5-hydroxy-N-methoxy-N,4,6-trimethylhept-2-enamide
CID 10036225
(2E)-N-methoxy-N,5,9-trimethyldeca-2,8-dienamide
CID 134918150
CID 134964670
CID 134964670
(E,5S)-5-hydroxy-N-methoxy-N,6-dimethylhept-2-enamide
CID 14947796
(E,5R,6S)-6-hydroxy-N-methoxy-N,5-dimethylhept-2-enamide
CID 58883196
(E)-4-ethyl-N-methoxy-N-methyloct-2-enamide
CID 145368971
(E)-4-[(1S,3S)-3-hydroxycyclopentyl]-N-methoxy-N-methylbut-2-enamide
CID 10822479
CID 134964671
CID 134964671
3-(3-Hydroxycyclopentyl)-N,N-dimethylacrylamide
CID 155905067
(E)-N-methoxy-N-methyl-6-[(2-methylpropan-2-yl)oxymethyl]oct-2-enamide
CID 176970862

Frequently Asked Questions

What is the IUPAC name of (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide?
The IUPAC name of (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide (CID 10585407) is (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide.
What is the SMILES notation for (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide?
The canonical SMILES for (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide is C=CCC(/C=C/C(=O)N(C)OC)CCCO.
What is the InChIKey of (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide?
The InChIKey is WVOSYJNSZKQIAB-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-6-11(7-5-10-14)8-9-12(15)13(2)16-3/h4,8-9,11,14H,1,5-7,10H2,2-3H3/b9-8+.
What are the key properties of (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide?
(2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide has a molecular weight of 227.30 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(3-hydroxypropyl)-N-methoxy-N-methylhepta-2,6-dienamide is sourced from PubChem (CID 10585407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).