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

C10H16O4 — CID 7157364

IUPACethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h6,11H,5H2,1-4H3/b7-6-
InChIKeyKAIQXLGAGMBFGI-SREVYHEPSA-N
MW200.23 g/mol
LogP1.61
Rot. Bonds3

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

ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (PubChem CID 7157364) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
PubChem CID7157364
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate
SMILESCCOC(=O)/C(O)=C/C(=O)C(C)(C)C
InChIInChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h6,11H,5H2,1-4H3/b7-6-
InChIKeyKAIQXLGAGMBFGI-SREVYHEPSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.61
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The IUPAC name of ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate (CID 7157364) is ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The canonical SMILES for ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is CCOC(=O)/C(O)=C/C(=O)C(C)(C)C.
What is the InChIKey of ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
The InChIKey is KAIQXLGAGMBFGI-SREVYHEPSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h6,11H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate?
ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-hydroxy-5,5-dimethyl-4-oxohex-2-enoate is sourced from PubChem (CID 7157364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).