tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate

C13H22O3 — CID 11368131

IUPACtert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate
SMILESCCCC1CCO/C1=C\C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-6-10-7-8-15-11(10)9-12(14)16-13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyYGWMRUQKLLXNLI-LUAWRHEFSA-N
MW226.32 g/mol
LogP3.05
Rot. Bonds3

About tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate

tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate (PubChem CID 11368131) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nametert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate
PubChem CID11368131
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nametert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate
SMILESCCCC1CCO/C1=C\C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O3/c1-5-6-10-7-8-15-11(10)9-12(14)16-13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-
InChIKeyYGWMRUQKLLXNLI-LUAWRHEFSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl tiglate
CID 6386037
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
Sinodor
CID 89382
Spongosoritin A
CID 11522149
3,7-Dimethyloct-6-enyl but-2-enoate
CID 50024
3,7-Dimethyl-6-octenyl 2-methylisocrotonate
CID 5367752
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
[(3S)-3,7-dimethyloct-6-enyl] (2E)-3,7-dimethylocta-2,6-dienoate
CID 162892777
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate?
The IUPAC name of tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate (CID 11368131) is tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate.
What is the SMILES notation for tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate?
The canonical SMILES for tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate is CCCC1CCO/C1=C\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate?
The InChIKey is YGWMRUQKLLXNLI-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-6-10-7-8-15-11(10)9-12(14)16-13(2,3)4/h9-10H,5-8H2,1-4H3/b11-9-.
What are the key properties of tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate?
tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate has a molecular weight of 226.32 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2Z)-2-(3-propyloxolan-2-ylidene)acetate is sourced from PubChem (CID 11368131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).