[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine

C13H20ClNO — CID 129191872

IUPAC[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine
SMILESC=C(/C=C\C(Cl)=C/C)[C@H]1CCC[C@@H](CN)O1
InChIInChI=1S/C13H20ClNO/c1-3-11(14)8-7-10(2)13-6-4-5-12(9-15)16-13/h3,7-8,12-13H,2,4-6,9,15H2,1H3/b8-7-,11-3+/t12-,13+/m0/s1
InChIKeyPLFJXSVXPATAEL-CKSJCIRESA-N
MW241.76 g/mol
LogP3.14
Rot. Bonds4

About [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine

[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine (PubChem CID 129191872) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine
PubChem CID129191872
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine
SMILESC=C(/C=C\C(Cl)=C/C)[C@H]1CCC[C@@H](CN)O1
InChIInChI=1S/C13H20ClNO/c1-3-11(14)8-7-10(2)13-6-4-5-12(9-15)16-13/h3,7-8,12-13H,2,4-6,9,15H2,1H3/b8-7-,11-3+/t12-,13+/m0/s1
InChIKeyPLFJXSVXPATAEL-CKSJCIRESA-N
XLogP3.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.14
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,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine?
The IUPAC name of [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine (CID 129191872) is [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine.
What is the SMILES notation for [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine?
The canonical SMILES for [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine is C=C(/C=C\C(Cl)=C/C)[C@H]1CCC[C@@H](CN)O1.
What is the InChIKey of [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine?
The InChIKey is PLFJXSVXPATAEL-CKSJCIRESA-N. The full InChI is InChI=1S/C13H20ClNO/c1-3-11(14)8-7-10(2)13-6-4-5-12(9-15)16-13/h3,7-8,12-13H,2,4-6,9,15H2,1H3/b8-7-,11-3+/t12-,13+/m0/s1.
What are the key properties of [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine?
[(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine has a molecular weight of 241.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]oxan-2-yl]methanamine is sourced from PubChem (CID 129191872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).