ethyl (2R)-2-hydroxy-7-oxohept-6-enoate

C9H14O4 — CID 91397590

IUPACethyl (2R)-2-hydroxy-7-oxohept-6-enoate
SMILESCCOC(=O)[C@H](O)CCCC=C=O
InChIInChI=1S/C9H14O4/c1-2-13-9(12)8(11)6-4-3-5-7-10/h5,8,11H,2-4,6H2,1H3/t8-/m1/s1
InChIKeyVRZPDMGQEHGHGT-MRVPVSSYSA-N
MW186.21 g/mol
LogP0.47
Rot. Bonds6

About ethyl (2R)-2-hydroxy-7-oxohept-6-enoate

ethyl (2R)-2-hydroxy-7-oxohept-6-enoate (PubChem CID 91397590) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-7-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-7-oxohept-6-enoate
PubChem CID91397590
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (2R)-2-hydroxy-7-oxohept-6-enoate
SMILESCCOC(=O)[C@H](O)CCCC=C=O
InChIInChI=1S/C9H14O4/c1-2-13-9(12)8(11)6-4-3-5-7-10/h5,8,11H,2-4,6H2,1H3/t8-/m1/s1
InChIKeyVRZPDMGQEHGHGT-MRVPVSSYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-7-oxohept-6-enoate?
The IUPAC name of ethyl (2R)-2-hydroxy-7-oxohept-6-enoate (CID 91397590) is ethyl (2R)-2-hydroxy-7-oxohept-6-enoate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-7-oxohept-6-enoate?
The canonical SMILES for ethyl (2R)-2-hydroxy-7-oxohept-6-enoate is CCOC(=O)[C@H](O)CCCC=C=O.
What is the InChIKey of ethyl (2R)-2-hydroxy-7-oxohept-6-enoate?
The InChIKey is VRZPDMGQEHGHGT-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-13-9(12)8(11)6-4-3-5-7-10/h5,8,11H,2-4,6H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-7-oxohept-6-enoate?
ethyl (2R)-2-hydroxy-7-oxohept-6-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-7-oxohept-6-enoate is sourced from PubChem (CID 91397590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).