ethyl 3-prop-2-enylhex-5-enyl sulfate

C11H20O4S — CID 146585817

IUPACethyl 3-prop-2-enylhex-5-enyl sulfate
SMILESC=CCC(CC=C)CCOS(=O)(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-7-11(8-5-2)9-10-15-16(12,13)14-6-3/h4-5,11H,1-2,6-10H2,3H3
InChIKeyQXILQXIRCGCFNB-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.44
Rot. Bonds10

About ethyl 3-prop-2-enylhex-5-enyl sulfate

ethyl 3-prop-2-enylhex-5-enyl sulfate (PubChem CID 146585817) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is ethyl 3-prop-2-enylhex-5-enyl sulfate.

Molecular Properties

Compound Nameethyl 3-prop-2-enylhex-5-enyl sulfate
PubChem CID146585817
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Nameethyl 3-prop-2-enylhex-5-enyl sulfate
SMILESC=CCC(CC=C)CCOS(=O)(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-7-11(8-5-2)9-10-15-16(12,13)14-6-3/h4-5,11H,1-2,6-10H2,3H3
InChIKeyQXILQXIRCGCFNB-UHFFFAOYSA-N
XLogP2.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-prop-2-enylhex-5-enyl sulfate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-prop-2-enylhex-5-enyl sulfate?
The IUPAC name of ethyl 3-prop-2-enylhex-5-enyl sulfate (CID 146585817) is ethyl 3-prop-2-enylhex-5-enyl sulfate.
What is the SMILES notation for ethyl 3-prop-2-enylhex-5-enyl sulfate?
The canonical SMILES for ethyl 3-prop-2-enylhex-5-enyl sulfate is C=CCC(CC=C)CCOS(=O)(=O)OCC.
What is the InChIKey of ethyl 3-prop-2-enylhex-5-enyl sulfate?
The InChIKey is QXILQXIRCGCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-7-11(8-5-2)9-10-15-16(12,13)14-6-3/h4-5,11H,1-2,6-10H2,3H3.
What are the key properties of ethyl 3-prop-2-enylhex-5-enyl sulfate?
ethyl 3-prop-2-enylhex-5-enyl sulfate has a molecular weight of 248.34 g/mol, XLogP of 2.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-prop-2-enylhex-5-enyl sulfate is sourced from PubChem (CID 146585817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).