ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate

C11H18O4 — CID 14295233

IUPACethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(C)(C)CC1(C)O
InChIInChI=1S/C11H18O4/c1-5-14-9(12)6-8-11(4,13)7-10(2,3)15-8/h6,13H,5,7H2,1-4H3/b8-6-
InChIKeyIMJMHSBPERTTII-VURMDHGXSA-N
MW214.26 g/mol
LogP1.38
Rot. Bonds2

About ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate

ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate (PubChem CID 14295233) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate
PubChem CID14295233
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\OC(C)(C)CC1(C)O
InChIInChI=1S/C11H18O4/c1-5-14-9(12)6-8-11(4,13)7-10(2,3)15-8/h6,13H,5,7H2,1-4H3/b8-6-
InChIKeyIMJMHSBPERTTII-VURMDHGXSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-methyloxiran-2-ylidene)acetate
CID 141372783
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl (2E)-2-(4,4-dimethylcyclohex-2-en-1-ylidene)acetate
CID 23000922
ethyl (2Z)-2-(7-chloro-3,3-dimethyl-4H-isochromen-1-ylidene)acetate
CID 135058909
ethyl 2-(oxolan-3-ylidene)acetate
CID 123997047
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
CID 130201757
ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate
CID 15786961
ethane;ethyl (2Z)-2-(oxolan-3-ylidene)acetate
CID 153402357
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate?
The IUPAC name of ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate (CID 14295233) is ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate?
The canonical SMILES for ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate is CCOC(=O)/C=C1\OC(C)(C)CC1(C)O.
What is the InChIKey of ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate?
The InChIKey is IMJMHSBPERTTII-VURMDHGXSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-14-9(12)6-8-11(4,13)7-10(2,3)15-8/h6,13H,5,7H2,1-4H3/b8-6-.
What are the key properties of ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate?
ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate has a molecular weight of 214.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3-hydroxy-3,5,5-trimethyloxolan-2-ylidene)acetate is sourced from PubChem (CID 14295233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).