[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium

C10H20NO5+ — CID 102117248

IUPAC[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium
SMILESCCC/C=C/C(=O)OC[N+](CO)(CO)CO
InChIInChI=1S/C10H20NO5/c1-2-3-4-5-10(15)16-9-11(6-12,7-13)8-14/h4-5,12-14H,2-3,6-9H2,1H3/q+1/b5-4+
InChIKeyXKWSVNUSLJBLKN-SNAWJCMRSA-N
MW234.27 g/mol
LogP-0.49
Rot. Bonds8

About [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium

[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium (PubChem CID 102117248) has the molecular formula C10H20NO5+ and a molecular weight of 234.27 g/mol. Its IUPAC name is [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium.

Molecular Properties

Compound Name[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium
PubChem CID102117248
Molecular FormulaC10H20NO5+
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Name[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium
SMILESCCC/C=C/C(=O)OC[N+](CO)(CO)CO
InChIInChI=1S/C10H20NO5/c1-2-3-4-5-10(15)16-9-11(6-12,7-13)8-14/h4-5,12-14H,2-3,6-9H2,1H3/q+1/b5-4+
InChIKeyXKWSVNUSLJBLKN-SNAWJCMRSA-N
XLogP-0.49
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethylsilyl hex-2-enoate
CID 598634
carboxy hex-2-enoate
CID 150448885
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
ethyl (E)-5-hydroxypent-2-enoate
CID 13062577
2-hept-2-enoyloxyethyl(trimethyl)azanium
CID 174211574
heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetradecyl tetradec-2-enoate
CID 71404583
butyl (E)-5-aminopent-2-enoate
CID 90071570
tetratriacontyl icos-2-enoate
CID 175935411
pentadecyl icos-2-enoate
CID 175935360

Frequently Asked Questions

What is the IUPAC name of [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium?
The IUPAC name of [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium (CID 102117248) is [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium.
What is the SMILES notation for [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium?
The canonical SMILES for [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium is CCC/C=C/C(=O)OC[N+](CO)(CO)CO.
What is the InChIKey of [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium?
The InChIKey is XKWSVNUSLJBLKN-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H20NO5/c1-2-3-4-5-10(15)16-9-11(6-12,7-13)8-14/h4-5,12-14H,2-3,6-9H2,1H3/q+1/b5-4+.
What are the key properties of [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium?
[(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium has a molecular weight of 234.27 g/mol, XLogP of -0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-2-enoyl]oxymethyl-tris(hydroxymethyl)azanium is sourced from PubChem (CID 102117248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).