(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine

C11H17NO2 — CID 178095201

IUPAC(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine
SMILESC=C/C(=C\C(=C)OC)[C@H]1COCCN1
InChIInChI=1S/C11H17NO2/c1-4-10(7-9(2)13-3)11-8-14-6-5-12-11/h4,7,11-12H,1-2,5-6,8H2,3H3/b10-7+/t11-/m1/s1
InChIKeyGPEMPSMBYJFLEO-PFEDMVJOSA-N
MW195.26 g/mol
LogP1.25
Rot. Bonds4

About (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine

(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine (PubChem CID 178095201) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine
PubChem CID178095201
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine
SMILESC=C/C(=C\C(=C)OC)[C@H]1COCCN1
InChIInChI=1S/C11H17NO2/c1-4-10(7-9(2)13-3)11-8-14-6-5-12-11/h4,7,11-12H,1-2,5-6,8H2,3H3/b10-7+/t11-/m1/s1
InChIKeyGPEMPSMBYJFLEO-PFEDMVJOSA-N
XLogP1.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethoxy-4-methylphenylisopropylamine
CID 129689040
(3S)-3-[(3Z,5E)-5-(trifluoromethoxy)hepta-1,3,5-trien-2-yl]morpholine
CID 147067410
3-[[(3E)-2-fluoro-5-methylidenehepta-1,3-dien-4-yl]oxymethyl]morpholine
CID 176701266
3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine
CID 22475307
(2S,5R)-2-(3-methoxycyclohexa-2,4-dien-1-yl)-5-methylmorpholine
CID 68213133
(2S,5S)-2-(3-methoxycyclohexa-2,4-dien-1-yl)-5-methylmorpholine
CID 68213203
(2R,3E,5E)-3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 88931434
14-Methoxy-6-oxa-3-azatricyclo[9.4.0.02,7]pentadeca-1,7,9,10,12,14-hexaene
CID 89139683
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
3-ethenyl-5-methoxy-N-(2-propoxybutyl)hepta-3,5-dien-2-amine
CID 123211623
3-(2H-pyran-6-yl)morpholine
CID 123320794
N-ethyl-1-(4-methoxycyclohexa-1,5-dien-1-yl)ethanamine
CID 123449523

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine?
The IUPAC name of (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine (CID 178095201) is (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine.
What is the SMILES notation for (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine?
The canonical SMILES for (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine is C=C/C(=C\C(=C)OC)[C@H]1COCCN1.
What is the InChIKey of (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine?
The InChIKey is GPEMPSMBYJFLEO-PFEDMVJOSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-10(7-9(2)13-3)11-8-14-6-5-12-11/h4,7,11-12H,1-2,5-6,8H2,3H3/b10-7+/t11-/m1/s1.
What are the key properties of (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine?
(3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine has a molecular weight of 195.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3E)-5-methoxyhexa-1,3,5-trien-3-yl]morpholine is sourced from PubChem (CID 178095201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).