2-(methylamino)hept-4-ene-1,3-diol

C8H17NO2 — CID 91346036

IUPAC2-(methylamino)hept-4-ene-1,3-diol
SMILESCCC=CC(O)C(CO)NC
InChIInChI=1S/C8H17NO2/c1-3-4-5-8(11)7(6-10)9-2/h4-5,7-11H,3,6H2,1-2H3
InChIKeyYDJIXDOIBPSWBP-UHFFFAOYSA-N
MW159.23 g/mol
LogP-0.11
Rot. Bonds5

About 2-(methylamino)hept-4-ene-1,3-diol

2-(methylamino)hept-4-ene-1,3-diol (PubChem CID 91346036) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-(methylamino)hept-4-ene-1,3-diol.

Molecular Properties

Compound Name2-(methylamino)hept-4-ene-1,3-diol
PubChem CID91346036
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-(methylamino)hept-4-ene-1,3-diol
SMILESCCC=CC(O)C(CO)NC
InChIInChI=1S/C8H17NO2/c1-3-4-5-8(11)7(6-10)9-2/h4-5,7-11H,3,6H2,1-2H3
InChIKeyYDJIXDOIBPSWBP-UHFFFAOYSA-N
XLogP-0.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Octylsphingosine
CID 16759361
C14 Sphingosine
CID 42608342
(2~{S},3~{R})-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
CID 55299324
(2S,3R,4E)-2-Amino-4-dodecene-1,3-diol
CID 10632468
(2S,3R)-2-aminotetradec-4-ene-1,3-diol
CID 71356651
(E,2R,3S)-2-aminotetradec-4-ene-1,3-diol
CID 118371360
N,N-dimethylsphingosine(1+)
CID 162639991
(E,2S,3S)-2-aminododec-4-ene-1,3-diol
CID 10775068
(2R,3S)-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
CID 70681002
(2S,3S)-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
CID 70683127
(2R,3R)-2-(hydroxymethyl)-1,2,3,6-tetrahydropyridin-3-ol
CID 70687364
N,N,N-Trimethylsphingosine
CID 6439410

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)hept-4-ene-1,3-diol?
The IUPAC name of 2-(methylamino)hept-4-ene-1,3-diol (CID 91346036) is 2-(methylamino)hept-4-ene-1,3-diol.
What is the SMILES notation for 2-(methylamino)hept-4-ene-1,3-diol?
The canonical SMILES for 2-(methylamino)hept-4-ene-1,3-diol is CCC=CC(O)C(CO)NC.
What is the InChIKey of 2-(methylamino)hept-4-ene-1,3-diol?
The InChIKey is YDJIXDOIBPSWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-3-4-5-8(11)7(6-10)9-2/h4-5,7-11H,3,6H2,1-2H3.
What are the key properties of 2-(methylamino)hept-4-ene-1,3-diol?
2-(methylamino)hept-4-ene-1,3-diol has a molecular weight of 159.23 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)hept-4-ene-1,3-diol is sourced from PubChem (CID 91346036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).