(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one

C9H14Cl2O2 — CID 134972126

IUPAC(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one
SMILESCC(C)CC1OC(=O)C(Cl)[C@H]1CCl
InChIInChI=1S/C9H14Cl2O2/c1-5(2)3-7-6(4-10)8(11)9(12)13-7/h5-8H,3-4H2,1-2H3/t6-,7?,8?/m0/s1
InChIKeyGEAWNIDETWVLRS-KKMMWDRVSA-N
MW225.11 g/mol
LogP2.42
Rot. Bonds3

About (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one

(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one (PubChem CID 134972126) has the molecular formula C9H14Cl2O2 and a molecular weight of 225.11 g/mol. Its IUPAC name is (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one.

Molecular Properties

Compound Name(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one
PubChem CID134972126
Molecular FormulaC9H14Cl2O2
Molecular Weight225.11 g/mol
Exact Mass224.04
IUPAC Name(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one
SMILESCC(C)CC1OC(=O)C(Cl)[C@H]1CCl
InChIInChI=1S/C9H14Cl2O2/c1-5(2)3-7-6(4-10)8(11)9(12)13-7/h5-8H,3-4H2,1-2H3/t6-,7?,8?/m0/s1
InChIKeyGEAWNIDETWVLRS-KKMMWDRVSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.11
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one?
The IUPAC name of (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one (CID 134972126) is (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one.
What is the SMILES notation for (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one?
The canonical SMILES for (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one is CC(C)CC1OC(=O)C(Cl)[C@H]1CCl.
What is the InChIKey of (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one?
The InChIKey is GEAWNIDETWVLRS-KKMMWDRVSA-N. The full InChI is InChI=1S/C9H14Cl2O2/c1-5(2)3-7-6(4-10)8(11)9(12)13-7/h5-8H,3-4H2,1-2H3/t6-,7?,8?/m0/s1.
What are the key properties of (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one?
(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one has a molecular weight of 225.11 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one is sourced from PubChem (CID 134972126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).