methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate

C10H16O4 — CID 15350849

IUPACmethyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate
SMILESCOC(=O)C(=O)[C@](C)(O)CC=C(C)C
InChIInChI=1S/C10H16O4/c1-7(2)5-6-10(3,13)8(11)9(12)14-4/h5,13H,6H2,1-4H3/t10-/m1/s1
InChIKeyVBPPJDGJZPFCCA-SNVBAGLBSA-N
MW200.23 g/mol
LogP0.84
Rot. Bonds4

About methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate

methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate (PubChem CID 15350849) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate
PubChem CID15350849
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate
SMILESCOC(=O)C(=O)[C@](C)(O)CC=C(C)C
InChIInChI=1S/C10H16O4/c1-7(2)5-6-10(3,13)8(11)9(12)14-4/h5,13H,6H2,1-4H3/t10-/m1/s1
InChIKeyVBPPJDGJZPFCCA-SNVBAGLBSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

methyl (E,3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 10877829
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 20744924
Methyl 3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54110345
ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54188963
(3R)-3-acetyl-3-hydroxy-6-methylhept-5-enoic acid
CID 58196025
(2R)-2-acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246882
2-Acetyloxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 87246883
(2R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid
CID 88965032
2-(3,7-Dimethylocta-2,6-dienyl)-2-hydroxybutanedioic acid
CID 90707419
methyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 91345227
2-Hydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhex-4-enoic acid;methane
CID 157616188
Ethyl 3-hydroxy-3,7-dimethyl-2-oxooct-6-enoate
CID 9991373

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate?
The IUPAC name of methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate (CID 15350849) is methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate?
The canonical SMILES for methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate is COC(=O)C(=O)[C@](C)(O)CC=C(C)C.
What is the InChIKey of methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate?
The InChIKey is VBPPJDGJZPFCCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16O4/c1-7(2)5-6-10(3,13)8(11)9(12)14-4/h5,13H,6H2,1-4H3/t10-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate?
methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate has a molecular weight of 200.23 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate is sourced from PubChem (CID 15350849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).