ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate

C11H16O5 — CID 91226488

IUPACethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-9(13)6-7-10(16-8(3)12)11(14)15-5-2/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
InChIKeyGKWAYPSIDNMSGP-SNVBAGLBSA-N
MW228.24 g/mol
LogP1.02
Rot. Bonds7

About ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate

ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate (PubChem CID 91226488) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
PubChem CID91226488
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
SMILESC=CC(=O)CC[C@@H](OC(C)=O)C(=O)OCC
InChIInChI=1S/C11H16O5/c1-4-9(13)6-7-10(16-8(3)12)11(14)15-5-2/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
InChIKeyGKWAYPSIDNMSGP-SNVBAGLBSA-N
XLogP1.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(2-methoxyethoxymethoxy)-5-oxohept-6-enoate
CID 90776916
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
CID 11196439
6-methylnon-1-en-3-one
CID 173408928
butyl 2-acetyloxypentanoate
CID 141161504
6-ethyloct-1-en-3-one
CID 83963336
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
hexadecyl 2-acetyloxyhexadecanoate
CID 12071370
butyl 2-acetyloxyoctadecanoate
CID 87275943
ethyl acetate;prop-2-enoic acid
CID 87362107
diethyl (2R,3R)-2-acetyloxy-3-bromobutanedioate
CID 71299204
ethyl 2-(2-methylpropanoyloxy)pentanoate
CID 137351273

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate?
The IUPAC name of ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate (CID 91226488) is ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate.
What is the SMILES notation for ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate?
The canonical SMILES for ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate is C=CC(=O)CC[C@@H](OC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate?
The InChIKey is GKWAYPSIDNMSGP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-9(13)6-7-10(16-8(3)12)11(14)15-5-2/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate?
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate has a molecular weight of 228.24 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate is sourced from PubChem (CID 91226488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).