ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate

C13H20O3 — CID 134981023

IUPACethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
SMILESC/C=C/C1(CC)CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C13H20O3/c1-4-8-13(5-2)9-7-11(16-13)10-12(14)15-6-3/h4,8,10H,5-7,9H2,1-3H3/b8-4+,11-10+
InChIKeyOYNOMGHMBHFWGU-IBYINHFXSA-N
MW224.30 g/mol
LogP2.97
Rot. Bonds4

About ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate

ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate (PubChem CID 134981023) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
PubChem CID134981023
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate
SMILESC/C=C/C1(CC)CC/C(=C\C(=O)OCC)O1
InChIInChI=1S/C13H20O3/c1-4-8-13(5-2)9-7-11(16-13)10-12(14)15-6-3/h4,8,10H,5-7,9H2,1-3H3/b8-4+,11-10+
InChIKeyOYNOMGHMBHFWGU-IBYINHFXSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.97
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'}

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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-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate (CID 134981023) is ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate is C/C=C/C1(CC)CC/C(=C\C(=O)OCC)O1.
What is the InChIKey of ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate?
The InChIKey is OYNOMGHMBHFWGU-IBYINHFXSA-N. The full InChI is InChI=1S/C13H20O3/c1-4-8-13(5-2)9-7-11(16-13)10-12(14)15-6-3/h4,8,10H,5-7,9H2,1-3H3/b8-4+,11-10+.
What are the key properties of ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate?
ethyl (2E)-2-[5-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.97, 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-ethyl-5-[(E)-prop-1-enyl]oxolan-2-ylidene]acetate is sourced from PubChem (CID 134981023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).