(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one

C12H19ClO2 — CID 24824157

IUPAC(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one
SMILESCCCCC/C(Cl)=C1/C(=O)OCC1CC
InChIInChI=1S/C12H19ClO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h9H,3-8H2,1-2H3/b11-10-
InChIKeyTUIUSVLYVQPGFK-KHPPLWFESA-N
MW230.73 g/mol
LogP3.64
Rot. Bonds5

About (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one

(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one (PubChem CID 24824157) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one
PubChem CID24824157
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one
SMILESCCCCC/C(Cl)=C1/C(=O)OCC1CC
InChIInChI=1S/C12H19ClO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h9H,3-8H2,1-2H3/b11-10-
InChIKeyTUIUSVLYVQPGFK-KHPPLWFESA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-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

2-[(4Z)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 15811727
(3E)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421645
(3Z)-4-(chloromethyl)-3-(1-chloropentylidene)oxolan-2-one
CID 10421646
Ethyl 2-chlorocyclopentene-1-carboxylate
CID 14902751
3-Propan-2-ylidene-4-propyloxolan-2-one
CID 91318774
ethyl (Z)-3-chloro-2-propylhex-2-enoate
CID 101031693
2-butyl-3-chloro-4-propyl-2H-furan-5-one
CID 11356381
(3E)-3-(1-chloropentylidene)-4-ethenyloxolan-2-one
CID 11378906
5-(1-Chloro-2-methylprop-1-enyl)-3-ethyloxolan-2-one
CID 13416545
5-(1-Chloro-2-methylprop-1-enyl)-3-propan-2-yloxolan-2-one
CID 13416546
2-[(4E)-4-(1-chloroethylidene)-5-oxooxolan-3-yl]acetaldehyde
CID 101165950
(3Z)-3-(1-chlorohexylidene)-4-methyloxolan-2-one
CID 101840512

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one?
The IUPAC name of (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one (CID 24824157) is (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one.
What is the SMILES notation for (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one?
The canonical SMILES for (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one is CCCCC/C(Cl)=C1/C(=O)OCC1CC.
What is the InChIKey of (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one?
The InChIKey is TUIUSVLYVQPGFK-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19ClO2/c1-3-5-6-7-10(13)11-9(4-2)8-15-12(11)14/h9H,3-8H2,1-2H3/b11-10-.
What are the key properties of (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one?
(3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one has a molecular weight of 230.73 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1-chlorohexylidene)-4-ethyloxolan-2-one is sourced from PubChem (CID 24824157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).