(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one

C9H13ClO2 — CID 131247555

IUPAC(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
SMILESCCC/C=C/[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C9H13ClO2/c1-2-3-4-5-7-6-8(10)9(11)12-7/h4-5,7-8H,2-3,6H2,1H3/b5-4+/t7-,8+/m1/s1
InChIKeyDJICBADUFRRIRF-VWFQECGMSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds3

About (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one

(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one (PubChem CID 131247555) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
PubChem CID131247555
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
SMILESCCC/C=C/[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C9H13ClO2/c1-2-3-4-5-7-6-8(10)9(11)12-7/h4-5,7-8H,2-3,6H2,1H3/b5-4+/t7-,8+/m1/s1
InChIKeyDJICBADUFRRIRF-VWFQECGMSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-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

ethyl (E)-4-acetyloxy-7-chlorohept-5-enoate
CID 134900703
ethyl (E)-7-acetyloxy-4-chlorohept-5-enoate
CID 134980785
5-Chlorovaleric acid, oct-3-en-2-yl ester
CID 5353033
methyl (2E)-5-chloro-2-[[(2R)-5-oxooxolan-2-yl]methylidene]pentanoate
CID 11265116
(3Z)-3-(chloromethylidene)-5-[(E)-prop-1-enyl]oxolan-2-one
CID 13307901
5-(1-Chloro-2-methylprop-1-enyl)oxolan-2-one
CID 13416543
5-[(Z)-1-chloroprop-1-enyl]-3,3-dimethyloxolan-2-one
CID 13416553
(4-Chlorocyclohex-2-en-1-yl) propanoate
CID 129994028
(3R,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one
CID 131240421

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one?
The IUPAC name of (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one (CID 131247555) is (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one?
The canonical SMILES for (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one is CCC/C=C/[C@@H]1C[C@H](Cl)C(=O)O1.
What is the InChIKey of (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one?
The InChIKey is DJICBADUFRRIRF-VWFQECGMSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-2-3-4-5-7-6-8(10)9(11)12-7/h4-5,7-8H,2-3,6H2,1H3/b5-4+/t7-,8+/m1/s1.
What are the key properties of (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one?
(3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-chloro-5-[(E)-pent-1-enyl]oxolan-2-one is sourced from PubChem (CID 131247555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).