(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol

C10H17NO — CID 129238834

IUPAC(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)[C@@H](O)[C@@H](C)NC
InChIInChI=1S/C10H17NO/c1-5-7-9(6-2)10(12)8(3)11-4/h5-8,10-12H,1-2H2,3-4H3/b9-7+/t8-,10+/m1/s1
InChIKeyISDVIYVNGLLFLX-RXFWIBKSSA-N
MW167.25 g/mol
LogP1.25
Rot. Bonds5

About (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol

(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol (PubChem CID 129238834) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol.

Molecular Properties

Compound Name(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol
PubChem CID129238834
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol
SMILESC=C/C=C(\C=C)[C@@H](O)[C@@H](C)NC
InChIInChI=1S/C10H17NO/c1-5-7-9(6-2)10(12)8(3)11-4/h5-8,10-12H,1-2H2,3-4H3/b9-7+/t8-,10+/m1/s1
InChIKeyISDVIYVNGLLFLX-RXFWIBKSSA-N
XLogP1.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
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 (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol?
The IUPAC name of (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol (CID 129238834) is (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol.
What is the SMILES notation for (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol?
The canonical SMILES for (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol is C=C/C=C(\C=C)[C@@H](O)[C@@H](C)NC.
What is the InChIKey of (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol?
The InChIKey is ISDVIYVNGLLFLX-RXFWIBKSSA-N. The full InChI is InChI=1S/C10H17NO/c1-5-7-9(6-2)10(12)8(3)11-4/h5-8,10-12H,1-2H2,3-4H3/b9-7+/t8-,10+/m1/s1.
What are the key properties of (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol?
(2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol has a molecular weight of 167.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4E)-4-ethenyl-2-(methylamino)hepta-4,6-dien-3-ol is sourced from PubChem (CID 129238834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).