(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate

C8H11ClO4 — CID 57289986

IUPAC(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate
SMILESCC(=CCCO)C(=O)OC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-6(3-2-4-10)8(12)13-7(11)5-9/h3,10H,2,4-5H2,1H3
InChIKeyQDPYDFFONPEMHR-UHFFFAOYSA-N
MW206.62 g/mol
LogP0.62
Rot. Bonds4

About (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate

(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate (PubChem CID 57289986) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate.

Molecular Properties

Compound Name(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate
PubChem CID57289986
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate
SMILESCC(=CCCO)C(=O)OC(=O)CCl
InChIInChI=1S/C8H11ClO4/c1-6(3-2-4-10)8(12)13-7(11)5-9/h3,10H,2,4-5H2,1H3
InChIKeyQDPYDFFONPEMHR-UHFFFAOYSA-N
XLogP0.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate?
The IUPAC name of (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate (CID 57289986) is (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate.
What is the SMILES notation for (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate?
The canonical SMILES for (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate is CC(=CCCO)C(=O)OC(=O)CCl.
What is the InChIKey of (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate?
The InChIKey is QDPYDFFONPEMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-6(3-2-4-10)8(12)13-7(11)5-9/h3,10H,2,4-5H2,1H3.
What are the key properties of (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate?
(2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate has a molecular weight of 206.62 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroacetyl) 5-hydroxy-2-methylpent-2-enoate is sourced from PubChem (CID 57289986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).