(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine

C12H19NO — CID 135130030

IUPAC(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine
SMILESC=C/C=C\C(=C/C)[C@H]1CN[C@@H](C)CO1
InChIInChI=1S/C12H19NO/c1-4-6-7-11(5-2)12-8-13-10(3)9-14-12/h4-7,10,12-13H,1,8-9H2,2-3H3/b7-6-,11-5+/t10-,12+/m0/s1
InChIKeyQFNCIEVOBKCMGK-GSDNEGIDSA-N
MW193.29 g/mol
LogP2.05
Rot. Bonds3

About (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine

(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine (PubChem CID 135130030) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine.

Molecular Properties

Compound Name(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine
PubChem CID135130030
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine
SMILESC=C/C=C\C(=C/C)[C@H]1CN[C@@H](C)CO1
InChIInChI=1S/C12H19NO/c1-4-6-7-11(5-2)12-8-13-10(3)9-14-12/h4-7,10,12-13H,1,8-9H2,2-3H3/b7-6-,11-5+/t10-,12+/m0/s1
InChIKeyQFNCIEVOBKCMGK-GSDNEGIDSA-N
XLogP2.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine?
The IUPAC name of (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine (CID 135130030) is (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine.
What is the SMILES notation for (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine?
The canonical SMILES for (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine is C=C/C=C\C(=C/C)[C@H]1CN[C@@H](C)CO1.
What is the InChIKey of (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine?
The InChIKey is QFNCIEVOBKCMGK-GSDNEGIDSA-N. The full InChI is InChI=1S/C12H19NO/c1-4-6-7-11(5-2)12-8-13-10(3)9-14-12/h4-7,10,12-13H,1,8-9H2,2-3H3/b7-6-,11-5+/t10-,12+/m0/s1.
What are the key properties of (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine?
(2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine has a molecular weight of 193.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-5-methylmorpholine is sourced from PubChem (CID 135130030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).