ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate

C10H15ClO4 — CID 24881637

IUPACethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cl)[C@@H](C)OC(C)=O
InChIInChI=1S/C10H15ClO4/c1-4-14-10(13)6-5-9(11)7(2)15-8(3)12/h5-7,9H,4H2,1-3H3/b6-5+/t7-,9+/m1/s1
InChIKeyLZFVMQPELJNWIB-FLHCDVKPSA-N
MW234.68 g/mol
LogP1.66
Rot. Bonds5

About ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate

ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate (PubChem CID 24881637) has the molecular formula C10H15ClO4 and a molecular weight of 234.68 g/mol. Its IUPAC name is ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate
PubChem CID24881637
Molecular FormulaC10H15ClO4
Molecular Weight234.68 g/mol
Exact Mass234.07
IUPAC Nameethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Cl)[C@@H](C)OC(C)=O
InChIInChI=1S/C10H15ClO4/c1-4-14-10(13)6-5-9(11)7(2)15-8(3)12/h5-7,9H,4H2,1-3H3/b6-5+/t7-,9+/m1/s1
InChIKeyLZFVMQPELJNWIB-FLHCDVKPSA-N
XLogP1.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-acetyloxy-4-chlorohex-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate (CID 24881637) is ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate is CCOC(=O)/C=C/[C@H](Cl)[C@@H](C)OC(C)=O.
What is the InChIKey of ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate?
The InChIKey is LZFVMQPELJNWIB-FLHCDVKPSA-N. The full InChI is InChI=1S/C10H15ClO4/c1-4-14-10(13)6-5-9(11)7(2)15-8(3)12/h5-7,9H,4H2,1-3H3/b6-5+/t7-,9+/m1/s1.
What are the key properties of ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate?
ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate has a molecular weight of 234.68 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-5-acetyloxy-4-chlorohex-2-enoate is sourced from PubChem (CID 24881637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).