(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one

C9H12Cl2O2 — CID 10376285

IUPAC(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl
InChIInChI=1S/C9H12Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1
InChIKeyVVGNDTQBQKQDDI-BQHCTPAVSA-N
MW223.10 g/mol
LogP2.69
Rot. Bonds3

About (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one

(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one (PubChem CID 10376285) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one.

Molecular Properties

Compound Name(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
PubChem CID10376285
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Name(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one
SMILESCCC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl
InChIInChI=1S/C9H12Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1
InChIKeyVVGNDTQBQKQDDI-BQHCTPAVSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.69
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'}

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Related Compounds

(3aS,6E,10E,11aR)-6-(chloromethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 10754273
2(3H)-Furanone, dihydro-3-methylene-5-(2-methylpropyl)-
CID 12303378
(3Z,4S,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 10879977
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 101648017
(3S)-3-chloro-4-methylidene-5-(2-methylpropyl)oxolan-2-one
CID 134855704
(3Z,4S,5S)-3-(chloromethylidene)-4-ethenyl-5-propan-2-yloxolan-2-one
CID 134899823
(3Z,4R,5S)-3-(1-chloroethylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134899824
(3Z,4S,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134900122
(3Z,4R,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134900125
(5R)-5-(4-chlorobutyl)-3-methylideneoxolan-2-one
CID 134954465
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-methyloxolan-2-one
CID 134981163
(3Z,4S,5S)-3-(1-chlorobutylidene)-4-(chloromethyl)-5-pentyloxolan-2-one
CID 134981165

Frequently Asked Questions

What is the IUPAC name of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one?
The IUPAC name of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one (CID 10376285) is (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one.
What is the SMILES notation for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one?
The canonical SMILES for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one is CCC[C@@H]1OC(=O)/C(=C\Cl)[C@H]1CCl.
What is the InChIKey of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one?
The InChIKey is VVGNDTQBQKQDDI-BQHCTPAVSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-2-3-8-6(4-10)7(5-11)9(12)13-8/h5-6,8H,2-4H2,1H3/b7-5-/t6-,8+/m1/s1.
What are the key properties of (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one?
(3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one has a molecular weight of 223.10 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4R,5S)-4-(chloromethyl)-3-(chloromethylidene)-5-propyloxolan-2-one is sourced from PubChem (CID 10376285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).