methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate

C8H12O4 — CID 15350848

IUPACmethyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate
SMILESC=CC[C@@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-8(2,11)6(9)7(10)12-3/h4,11H,1,5H2,2-3H3/t8-/m1/s1
InChIKeyLGTVAGYPYMGREL-MRVPVSSYSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds4

About methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate

methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate (PubChem CID 15350848) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate.

Molecular Properties

Compound Namemethyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate
PubChem CID15350848
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namemethyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate
SMILESC=CC[C@@](C)(O)C(=O)C(=O)OC
InChIInChI=1S/C8H12O4/c1-4-5-8(2,11)6(9)7(10)12-3/h4,11H,1,5H2,2-3H3/t8-/m1/s1
InChIKeyLGTVAGYPYMGREL-MRVPVSSYSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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': '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
5-Hexenoic acid, 3-hydroxy-3-methyl-, ethyl ester
CID 11084342
tert-Butyl 3-hydroxy-3-methylhex-5-enoate
CID 13180746
Methyl 3-hydroxy-3-(prop-2-en-1-yl)hex-5-enoate
CID 13218064
Methyl 3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54110345
ethyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 54188963
Ethyl 3-hydroxy-2-oxohex-5-enoate
CID 57138971
methyl (3R)-3-hydroxy-3-methyl-2-oxohept-5-enoate
CID 91345227
(2R)-2-methoxy-2-(2-methyl-3H-furan-2-yl)acetic acid
CID 167015601
Methyl 3-formyl-3-hydroxyhex-5-enoate
CID 173111873
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate?
The IUPAC name of methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate (CID 15350848) is methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate.
What is the SMILES notation for methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate?
The canonical SMILES for methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate is C=CC[C@@](C)(O)C(=O)C(=O)OC.
What is the InChIKey of methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate?
The InChIKey is LGTVAGYPYMGREL-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-8(2,11)6(9)7(10)12-3/h4,11H,1,5H2,2-3H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate?
methyl (3R)-3-hydroxy-3-methyl-2-oxohex-5-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 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-methyl-2-oxohex-5-enoate is sourced from PubChem (CID 15350848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).