ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate

C9H16O4 — CID 102153238

IUPACethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OC)[C@@H](C)O
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(12-3)7(2)10/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyKBYQXIBORFQPHV-KTERXBQFSA-N
MW188.22 g/mol
LogP0.50
Rot. Bonds5

About ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate

ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate (PubChem CID 102153238) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate
PubChem CID102153238
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OC)[C@@H](C)O
InChIInChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(12-3)7(2)10/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1
InChIKeyKBYQXIBORFQPHV-KTERXBQFSA-N
XLogP0.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate (CID 102153238) is ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate is CCOC(=O)/C=C/[C@H](OC)[C@@H](C)O.
What is the InChIKey of ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate?
The InChIKey is KBYQXIBORFQPHV-KTERXBQFSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-9(11)6-5-8(12-3)7(2)10/h5-8,10H,4H2,1-3H3/b6-5+/t7-,8+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate?
ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-5-hydroxy-4-methoxyhex-2-enoate is sourced from PubChem (CID 102153238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).