[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol

C11H22N2O — CID 126589460

IUPAC[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol
SMILESC=C/C(=C\C)C[C@H](NCO)C(C)NC
InChIInChI=1S/C11H22N2O/c1-5-10(6-2)7-11(13-8-14)9(3)12-4/h5-6,9,11-14H,1,7-8H2,2-4H3/b10-6+/t9?,11-/m0/s1
InChIKeySNDVOWNCRLJWHE-XIUVXPLTSA-N
MW198.31 g/mol
LogP1.02
Rot. Bonds7

About [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol

[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol (PubChem CID 126589460) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol.

Molecular Properties

Compound Name[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol
PubChem CID126589460
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol
SMILESC=C/C(=C\C)C[C@H](NCO)C(C)NC
InChIInChI=1S/C11H22N2O/c1-5-10(6-2)7-11(13-8-14)9(3)12-4/h5-6,9,11-14H,1,7-8H2,2-4H3/b10-6+/t9?,11-/m0/s1
InChIKeySNDVOWNCRLJWHE-XIUVXPLTSA-N
XLogP1.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol?
The IUPAC name of [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol (CID 126589460) is [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol.
What is the SMILES notation for [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol?
The canonical SMILES for [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol is C=C/C(=C\C)C[C@H](NCO)C(C)NC.
What is the InChIKey of [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol?
The InChIKey is SNDVOWNCRLJWHE-XIUVXPLTSA-N. The full InChI is InChI=1S/C11H22N2O/c1-5-10(6-2)7-11(13-8-14)9(3)12-4/h5-6,9,11-14H,1,7-8H2,2-4H3/b10-6+/t9?,11-/m0/s1.
What are the key properties of [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol?
[[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol has a molecular weight of 198.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z,3S)-5-ethenyl-2-(methylamino)hept-5-en-3-yl]amino]methanol is sourced from PubChem (CID 126589460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).