ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate

C10H18O4 — CID 23253100

IUPACethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCC)[C@@H](C)O
InChIInChI=1S/C10H18O4/c1-4-13-9(8(3)11)6-7-10(12)14-5-2/h6-9,11H,4-5H2,1-3H3/b7-6+/t8-,9+/m1/s1
InChIKeyOVBMCAHPPLHFQD-BXELRRQVSA-N
MW202.25 g/mol
LogP0.89
Rot. Bonds6

About ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate

ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate (PubChem CID 23253100) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate
PubChem CID23253100
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](OCC)[C@@H](C)O
InChIInChI=1S/C10H18O4/c1-4-13-9(8(3)11)6-7-10(12)14-5-2/h6-9,11H,4-5H2,1-3H3/b7-6+/t8-,9+/m1/s1
InChIKeyOVBMCAHPPLHFQD-BXELRRQVSA-N
XLogP0.89
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.89
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)-4-ethoxy-5-hydroxyhex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate (CID 23253100) is ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate is CCOC(=O)/C=C/[C@H](OCC)[C@@H](C)O.
What is the InChIKey of ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate?
The InChIKey is OVBMCAHPPLHFQD-BXELRRQVSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-13-9(8(3)11)6-7-10(12)14-5-2/h6-9,11H,4-5H2,1-3H3/b7-6+/t8-,9+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate?
ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate has a molecular weight of 202.25 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-4-ethoxy-5-hydroxyhex-2-enoate is sourced from PubChem (CID 23253100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).