1-(dimethylamino)pent-2-ene-2,3,4-triol

C7H15NO3 — CID 89181742

IUPAC1-(dimethylamino)pent-2-ene-2,3,4-triol
SMILESCC(O)C(O)=C(O)CN(C)C
InChIInChI=1S/C7H15NO3/c1-5(9)7(11)6(10)4-8(2)3/h5,9-11H,4H2,1-3H3
InChIKeyNLHPTTLRORUMMF-UHFFFAOYSA-N
MW161.20 g/mol
LogP0.26
Rot. Bonds3

About 1-(dimethylamino)pent-2-ene-2,3,4-triol

1-(dimethylamino)pent-2-ene-2,3,4-triol (PubChem CID 89181742) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-(dimethylamino)pent-2-ene-2,3,4-triol.

Molecular Properties

Compound Name1-(dimethylamino)pent-2-ene-2,3,4-triol
PubChem CID89181742
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name1-(dimethylamino)pent-2-ene-2,3,4-triol
SMILESCC(O)C(O)=C(O)CN(C)C
InChIInChI=1S/C7H15NO3/c1-5(9)7(11)6(10)4-8(2)3/h5,9-11H,4H2,1-3H3
InChIKeyNLHPTTLRORUMMF-UHFFFAOYSA-N
XLogP0.26
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)pent-2-ene-2,3,4-triol?
The IUPAC name of 1-(dimethylamino)pent-2-ene-2,3,4-triol (CID 89181742) is 1-(dimethylamino)pent-2-ene-2,3,4-triol.
What is the SMILES notation for 1-(dimethylamino)pent-2-ene-2,3,4-triol?
The canonical SMILES for 1-(dimethylamino)pent-2-ene-2,3,4-triol is CC(O)C(O)=C(O)CN(C)C.
What is the InChIKey of 1-(dimethylamino)pent-2-ene-2,3,4-triol?
The InChIKey is NLHPTTLRORUMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3/c1-5(9)7(11)6(10)4-8(2)3/h5,9-11H,4H2,1-3H3.
What are the key properties of 1-(dimethylamino)pent-2-ene-2,3,4-triol?
1-(dimethylamino)pent-2-ene-2,3,4-triol has a molecular weight of 161.20 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)pent-2-ene-2,3,4-triol is sourced from PubChem (CID 89181742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).