ethyl 2-hydroxy-5-oxohept-6-enoate

C9H14O4 — CID 91141059

IUPACethyl 2-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-7(10)5-6-8(11)9(12)13-4-2/h3,8,11H,1,4-6H2,2H3
InChIKeyLTTOSSLBKVMWHS-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds6

About ethyl 2-hydroxy-5-oxohept-6-enoate

ethyl 2-hydroxy-5-oxohept-6-enoate (PubChem CID 91141059) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 2-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-5-oxohept-6-enoate
PubChem CID91141059
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 2-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)CCC(O)C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-7(10)5-6-8(11)9(12)13-4-2/h3,8,11H,1,4-6H2,2H3
InChIKeyLTTOSSLBKVMWHS-UHFFFAOYSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.45
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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Related Compounds

ethyl (3R)-3-hydroxy-5-oxohept-6-enoate
CID 9812967
Ethyl 3-hydroxy-5-oxohept-6-enoate
CID 85044389
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
ethyl (2R)-2-hydroxy-7-oxohept-6-enoate
CID 91397590
Ethyl 2-ethoxy-5-oxohept-6-enoate
CID 141070986
Methyl 2-hydroxy-5-oxohept-6-enoate
CID 144257736
methyl (2R)-2-hydroxy-5-oxohept-6-enoate
CID 144843951
Tert-butyl 2-hydroxy-5-oxohept-6-enoate
CID 174550430
4-Hydroxy-5-oxohept-6-enoic acid
CID 175318093

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-5-oxohept-6-enoate?
The IUPAC name of ethyl 2-hydroxy-5-oxohept-6-enoate (CID 91141059) is ethyl 2-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for ethyl 2-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for ethyl 2-hydroxy-5-oxohept-6-enoate is C=CC(=O)CCC(O)C(=O)OCC.
What is the InChIKey of ethyl 2-hydroxy-5-oxohept-6-enoate?
The InChIKey is LTTOSSLBKVMWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-7(10)5-6-8(11)9(12)13-4-2/h3,8,11H,1,4-6H2,2H3.
What are the key properties of ethyl 2-hydroxy-5-oxohept-6-enoate?
ethyl 2-hydroxy-5-oxohept-6-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 91141059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).