(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate

C9H17ClO3 — CID 118214446

IUPAC(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
SMILESCCC(C)(CCO)OC(=O)C(C)Cl
InChIInChI=1S/C9H17ClO3/c1-4-9(3,5-6-11)13-8(12)7(2)10/h7,11H,4-6H2,1-3H3
InChIKeyQVXATIMCINQHQJ-UHFFFAOYSA-N
MW208.68 g/mol
LogP1.71
Rot. Bonds5

About (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate

(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate (PubChem CID 118214446) has the molecular formula C9H17ClO3 and a molecular weight of 208.68 g/mol. Its IUPAC name is (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate.

Molecular Properties

Compound Name(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
PubChem CID118214446
Molecular FormulaC9H17ClO3
Molecular Weight208.68 g/mol
Exact Mass208.09
IUPAC Name(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate
SMILESCCC(C)(CCO)OC(=O)C(C)Cl
InChIInChI=1S/C9H17ClO3/c1-4-9(3,5-6-11)13-8(12)7(2)10/h7,11H,4-6H2,1-3H3
InChIKeyQVXATIMCINQHQJ-UHFFFAOYSA-N
XLogP1.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.68
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate?
The IUPAC name of (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate (CID 118214446) is (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate.
What is the SMILES notation for (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate?
The canonical SMILES for (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate is CCC(C)(CCO)OC(=O)C(C)Cl.
What is the InChIKey of (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate?
The InChIKey is QVXATIMCINQHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO3/c1-4-9(3,5-6-11)13-8(12)7(2)10/h7,11H,4-6H2,1-3H3.
What are the key properties of (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate?
(1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate has a molecular weight of 208.68 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-methylpentan-3-yl) 2-chloropropanoate is sourced from PubChem (CID 118214446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).