ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate

C10H16O4 — CID 54188963

IUPACethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
SMILESCC=CC[C@@](C)(O)C(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-6-7-10(3,13)8(11)9(12)14-5-2/h4,6,13H,5,7H2,1-3H3/t10-/m1/s1
InChIKeyPHDOFWBGPCCCKO-SNVBAGLBSA-N
MW200.23 g/mol
LogP0.84
Rot. Bonds5

About ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate

ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate (PubChem CID 54188963) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
PubChem CID54188963
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
SMILESCC=CC[C@@](C)(O)C(=O)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-6-7-10(3,13)8(11)9(12)14-5-2/h4,6,13H,5,7H2,1-3H3/t10-/m1/s1
InChIKeyPHDOFWBGPCCCKO-SNVBAGLBSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The IUPAC name of ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate (CID 54188963) is ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate is CC=CC[C@@](C)(O)C(=O)C(=O)OCC.
What is the InChIKey of ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The InChIKey is PHDOFWBGPCCCKO-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-6-7-10(3,13)8(11)9(12)14-5-2/h4,6,13H,5,7H2,1-3H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate is sourced from PubChem (CID 54188963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).