ethyl (E,2R)-2,5-dimethoxypent-4-enoate

C9H16O4 — CID 124646741

IUPACethyl (E,2R)-2,5-dimethoxypent-4-enoate
SMILESCCOC(=O)[C@@H](C/C=C/OC)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(10)8(12-3)6-5-7-11-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m1/s1
InChIKeyNTZBQSRHIJIFJP-WVXIBAHESA-N
MW188.22 g/mol
LogP1.11
Rot. Bonds6

About ethyl (E,2R)-2,5-dimethoxypent-4-enoate

ethyl (E,2R)-2,5-dimethoxypent-4-enoate (PubChem CID 124646741) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl (E,2R)-2,5-dimethoxypent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R)-2,5-dimethoxypent-4-enoate
PubChem CID124646741
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl (E,2R)-2,5-dimethoxypent-4-enoate
SMILESCCOC(=O)[C@@H](C/C=C/OC)OC
InChIInChI=1S/C9H16O4/c1-4-13-9(10)8(12-3)6-5-7-11-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m1/s1
InChIKeyNTZBQSRHIJIFJP-WVXIBAHESA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R)-2,5-dimethoxypent-4-enoate?
The IUPAC name of ethyl (E,2R)-2,5-dimethoxypent-4-enoate (CID 124646741) is ethyl (E,2R)-2,5-dimethoxypent-4-enoate.
What is the SMILES notation for ethyl (E,2R)-2,5-dimethoxypent-4-enoate?
The canonical SMILES for ethyl (E,2R)-2,5-dimethoxypent-4-enoate is CCOC(=O)[C@@H](C/C=C/OC)OC.
What is the InChIKey of ethyl (E,2R)-2,5-dimethoxypent-4-enoate?
The InChIKey is NTZBQSRHIJIFJP-WVXIBAHESA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-9(10)8(12-3)6-5-7-11-2/h5,7-8H,4,6H2,1-3H3/b7-5+/t8-/m1/s1.
What are the key properties of ethyl (E,2R)-2,5-dimethoxypent-4-enoate?
ethyl (E,2R)-2,5-dimethoxypent-4-enoate has a molecular weight of 188.22 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R)-2,5-dimethoxypent-4-enoate is sourced from PubChem (CID 124646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).