2-hydroxyethyl 2-methyl-3-oxohex-5-enoate

C9H14O4 — CID 57300370

IUPAC2-hydroxyethyl 2-methyl-3-oxohex-5-enoate
SMILESC=CCC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C9H14O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h3,7,10H,1,4-6H2,2H3
InChIKeyNQELATLLOBCZAE-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds6

About 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate

2-hydroxyethyl 2-methyl-3-oxohex-5-enoate (PubChem CID 57300370) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-methyl-3-oxohex-5-enoate
PubChem CID57300370
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name2-hydroxyethyl 2-methyl-3-oxohex-5-enoate
SMILESC=CCC(=O)C(C)C(=O)OCCO
InChIInChI=1S/C9H14O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h3,7,10H,1,4-6H2,2H3
InChIKeyNQELATLLOBCZAE-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate?
The IUPAC name of 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate (CID 57300370) is 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate.
What is the SMILES notation for 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate?
The canonical SMILES for 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate is C=CCC(=O)C(C)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate?
The InChIKey is NQELATLLOBCZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-4-8(11)7(2)9(12)13-6-5-10/h3,7,10H,1,4-6H2,2H3.
What are the key properties of 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate?
2-hydroxyethyl 2-methyl-3-oxohex-5-enoate has a molecular weight of 186.21 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-methyl-3-oxohex-5-enoate is sourced from PubChem (CID 57300370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).