ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate

C12H20O5 — CID 121014424

IUPACethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate
SMILESC=CC[C@H](C(=O)CC(=O)OCC)C(OC)OC
InChIInChI=1S/C12H20O5/c1-5-7-9(12(15-3)16-4)10(13)8-11(14)17-6-2/h5,9,12H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyFKFLXWUDTIRZEE-SECBINFHSA-N
MW244.29 g/mol
LogP1.32
Rot. Bonds9

About ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate

ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate (PubChem CID 121014424) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate
PubChem CID121014424
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate
SMILESC=CC[C@H](C(=O)CC(=O)OCC)C(OC)OC
InChIInChI=1S/C12H20O5/c1-5-7-9(12(15-3)16-4)10(13)8-11(14)17-6-2/h5,9,12H,1,6-8H2,2-4H3/t9-/m1/s1
InChIKeyFKFLXWUDTIRZEE-SECBINFHSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate?
The IUPAC name of ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate (CID 121014424) is ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate.
What is the SMILES notation for ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate?
The canonical SMILES for ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate is C=CC[C@H](C(=O)CC(=O)OCC)C(OC)OC.
What is the InChIKey of ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate?
The InChIKey is FKFLXWUDTIRZEE-SECBINFHSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-7-9(12(15-3)16-4)10(13)8-11(14)17-6-2/h5,9,12H,1,6-8H2,2-4H3/t9-/m1/s1.
What are the key properties of ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate?
ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate has a molecular weight of 244.29 g/mol, XLogP of 1.32, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(dimethoxymethyl)-3-oxohept-6-enoate is sourced from PubChem (CID 121014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).