propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate

C11H18O4 — CID 101400932

IUPACpropan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCC(C)OC(=O)/C(O)=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-7(2)15-10(14)8(12)6-9(13)11(3,4)5/h6-7,12H,1-5H3/b8-6-
InChIKeyKSZCNIDCLZUDAR-VURMDHGXSA-N
MW214.26 g/mol
LogP2.00
Rot. Bonds3

About propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate

propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 101400932) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID101400932
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namepropan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCC(C)OC(=O)/C(O)=C/C(=O)C(C)(C)C
InChIInChI=1S/C11H18O4/c1-7(2)15-10(14)8(12)6-9(13)11(3,4)5/h6-7,12H,1-5H3/b8-6-
InChIKeyKSZCNIDCLZUDAR-VURMDHGXSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (CID 101400932) is propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is CC(C)OC(=O)/C(O)=C/C(=O)C(C)(C)C.
What is the InChIKey of propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is KSZCNIDCLZUDAR-VURMDHGXSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)15-10(14)8(12)6-9(13)11(3,4)5/h6-7,12H,1-5H3/b8-6-.
What are the key properties of propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 214.26 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 101400932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).