(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one

C9H12Cl2O2 — CID 11085412

IUPAC(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)/C(=C/Cl)[C@@H]1CCl
InChIInChI=1S/C9H12Cl2O2/c1-5(2)8-6(3-10)7(4-11)9(12)13-8/h4-6,8H,3H2,1-2H3/b7-4+/t6-,8+/m0/s1
InChIKeyLGXXZYHIQQTDHG-LPWFPUELSA-N
MW223.10 g/mol
LogP2.55
Rot. Bonds2

About (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one

(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one (PubChem CID 11085412) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one.

Molecular Properties

Compound Name(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
PubChem CID11085412
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
SMILESCC(C)[C@H]1OC(=O)/C(=C/Cl)[C@@H]1CCl
InChIInChI=1S/C9H12Cl2O2/c1-5(2)8-6(3-10)7(4-11)9(12)13-8/h4-6,8H,3H2,1-2H3/b7-4+/t6-,8+/m0/s1
InChIKeyLGXXZYHIQQTDHG-LPWFPUELSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5S)-4-methyl-3-methylidene-5-propan-2-yloxolan-2-one
CID 14812498
3-Methylidene-5-propan-2-yloxolan-2-one
CID 13618379
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 101648017
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 134899609
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 134899823
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134900122
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134981163
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981280
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one
CID 134981438
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-prop-2-enyloxolan-2-one
CID 10036438
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
CID 10376285

Frequently Asked Questions

What is the IUPAC name of (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one?
The IUPAC name of (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one (CID 11085412) is (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one.
What is the SMILES notation for (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one?
The canonical SMILES for (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one is CC(C)[C@H]1OC(=O)/C(=C/Cl)[C@@H]1CCl.
What is the InChIKey of (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one?
The InChIKey is LGXXZYHIQQTDHG-LPWFPUELSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-5(2)8-6(3-10)7(4-11)9(12)13-8/h4-6,8H,3H2,1-2H3/b7-4+/t6-,8+/m0/s1.
What are the key properties of (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one?
(3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one has a molecular weight of 223.10 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S,5R)-4-(chloromethyl)-3-(chloromethylidene)-5-propan-2-yloxolan-2-one is sourced from PubChem (CID 11085412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).