methyl (3R)-3-hydroxy-5-oxohept-6-enoate

C8H12O4 — CID 174856105

IUPACmethyl (3R)-3-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-3-6(9)4-7(10)5-8(11)12-2/h3,7,10H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyIQRDHZNUPHFELN-SSDOTTSWSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds5

About methyl (3R)-3-hydroxy-5-oxohept-6-enoate

methyl (3R)-3-hydroxy-5-oxohept-6-enoate (PubChem CID 174856105) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-5-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-5-oxohept-6-enoate
PubChem CID174856105
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (3R)-3-hydroxy-5-oxohept-6-enoate
SMILESC=CC(=O)C[C@@H](O)CC(=O)OC
InChIInChI=1S/C8H12O4/c1-3-6(9)4-7(10)5-8(11)12-2/h3,7,10H,1,4-5H2,2H3/t7-/m1/s1
InChIKeyIQRDHZNUPHFELN-SSDOTTSWSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.06
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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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-5-oxohept-6-enoate?
The IUPAC name of methyl (3R)-3-hydroxy-5-oxohept-6-enoate (CID 174856105) is methyl (3R)-3-hydroxy-5-oxohept-6-enoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-5-oxohept-6-enoate?
The canonical SMILES for methyl (3R)-3-hydroxy-5-oxohept-6-enoate is C=CC(=O)C[C@@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R)-3-hydroxy-5-oxohept-6-enoate?
The InChIKey is IQRDHZNUPHFELN-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(9)4-7(10)5-8(11)12-2/h3,7,10H,1,4-5H2,2H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-5-oxohept-6-enoate?
methyl (3R)-3-hydroxy-5-oxohept-6-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-5-oxohept-6-enoate is sourced from PubChem (CID 174856105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).