ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate

C12H18O3 — CID 134981737

IUPACethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate
SMILESC=CC1(CC)CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C12H18O3/c1-4-12(5-2)8-7-10(15-12)9-11(13)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+
InChIKeyOCOJVSSMQXFRCQ-MDZDMXLPSA-N
MW210.27 g/mol
LogP2.58
Rot. Bonds4

About ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate

ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate (PubChem CID 134981737) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate
PubChem CID134981737
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate
SMILESC=CC1(CC)CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C12H18O3/c1-4-12(5-2)8-7-10(15-12)9-11(13)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+
InChIKeyOCOJVSSMQXFRCQ-MDZDMXLPSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate 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-Butenoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 5365882
Methyl (2z,6r,8r,9e)-3,6-epoxy-4,6,8-triethyl-2,4,9-dodecatrienoate
CID 11573100
Spongosoritin A
CID 11522149
3,7-Dimethyloct-6-enyl but-2-enoate
CID 50024
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(E,2R)-2-ethylhex-3-enyl]-5-methyloxolan-2-ylidene]acetate
CID 9994617
methyl (2Z)-2-[(3R,5S)-3-ethyl-5-[(2S)-2-ethylhexyl]-5-methyloxolan-2-ylidene]acetate
CID 10613891
methyl (2E)-2-[(5S)-3,5-diethyl-5-[(E,2R)-2-ethylhex-3-enyl]furan-2-ylidene]acetate
CID 162878273
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
4-Ethoxy-1-oxaspiro[4.5]dec-3-en-2-one
CID 13209948
tert-butyl (2E)-2-(oxolan-2-ylidene)acetate
CID 13430113
ethyl (2E)-2-(3-propyloxolan-2-ylidene)acetate
CID 102183917
methyl (2E)-2-(5-prop-1-en-2-yloxolan-2-ylidene)acetate
CID 134894315

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate (CID 134981737) is ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate is C=CC1(CC)CC/C(=C\C(=O)OCC)O1.
What is the InChIKey of ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate?
The InChIKey is OCOJVSSMQXFRCQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C12H18O3/c1-4-12(5-2)8-7-10(15-12)9-11(13)14-6-3/h4,9H,1,5-8H2,2-3H3/b10-9+.
What are the key properties of ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate?
ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(5-ethenyl-5-ethyloxolan-2-ylidene)acetate is sourced from PubChem (CID 134981737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).