ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate

C13H22O4 — CID 10847747

IUPACethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C)OC1CCCCO1
InChIInChI=1S/C13H22O4/c1-3-15-12(14)8-6-7-11(2)17-13-9-4-5-10-16-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,13?/m1/s1
InChIKeyULAUYRYOIRVQSK-SUXLKRORSA-N
MW242.31 g/mol
LogP2.43
Rot. Bonds6

About ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate

ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate (PubChem CID 10847747) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate.

Molecular Properties

Compound Nameethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate
PubChem CID10847747
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate
SMILESCCOC(=O)/C=C/C[C@@H](C)OC1CCCCO1
InChIInChI=1S/C13H22O4/c1-3-15-12(14)8-6-7-11(2)17-13-9-4-5-10-16-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,13?/m1/s1
InChIKeyULAUYRYOIRVQSK-SUXLKRORSA-N
XLogP2.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate 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 (E,5R)-5-(oxan-2-yloxy)hex-2-enoate?
The IUPAC name of ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate (CID 10847747) is ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate.
What is the SMILES notation for ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate?
The canonical SMILES for ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate is CCOC(=O)/C=C/C[C@@H](C)OC1CCCCO1.
What is the InChIKey of ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate?
The InChIKey is ULAUYRYOIRVQSK-SUXLKRORSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-15-12(14)8-6-7-11(2)17-13-9-4-5-10-16-13/h6,8,11,13H,3-5,7,9-10H2,1-2H3/b8-6+/t11-,13?/m1/s1.
What are the key properties of ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate?
ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,5R)-5-(oxan-2-yloxy)hex-2-enoate is sourced from PubChem (CID 10847747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).