methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate

C9H14O4 — CID 15350845

IUPACmethyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate
SMILESC/C=C/C[C@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-9(2,12)7(10)8(11)13-3/h4-5,12H,6H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyNGQJWBVHCQRXLK-MOVJSRMASA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate

methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate (PubChem CID 15350845) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate
PubChem CID15350845
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate
SMILESC/C=C/C[C@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C9H14O4/c1-4-5-6-9(2,12)7(10)8(11)13-3/h4-5,12H,6H2,1-3H3/b5-4+/t9-/m0/s1
InChIKeyNGQJWBVHCQRXLK-MOVJSRMASA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': '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
methyl (2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 53999646
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
methyl (E,2S)-2-acetyl-2-hydroxyhex-4-enoate
CID 58630831
methyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 91345227
(5R)-5-ethyl-5-hydroxy-2H-oxepine-6,7-dione
CID 153288383
5-Hexenoic acid, 3-hydroxy-3-methyl-, methyl ester
CID 10397075
methyl (E,3R,4R)-3-hydroxy-3,4-dimethyl-2-oxohept-5-enoate
CID 10965524
methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate
CID 15350848
methyl (3R)-3-hydroxy-3,6-dimethyl-2-oxohept-5-enoate
CID 15350849

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The IUPAC name of methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate (CID 15350845) is methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate.
What is the SMILES notation for methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The canonical SMILES for methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate is C/C=C/C[C@](C)(O)C(=O)C(=O)OC.
What is the InChIKey of methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
The InChIKey is NGQJWBVHCQRXLK-MOVJSRMASA-N. The full InChI is InChI=1S/C9H14O4/c1-4-5-6-9(2,12)7(10)8(11)13-3/h4-5,12H,6H2,1-3H3/b5-4+/t9-/m0/s1.
What are the key properties of methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate?
methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S)-3-hydroxy-3-methyl-2-oxohept-5-enoate is sourced from PubChem (CID 15350845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).