ethyl 2-(2-methylbut-2-enoxy)acetate

C9H16O3 — CID 123178116

IUPACethyl 2-(2-methylbut-2-enoxy)acetate
SMILESCC=C(C)COCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-8(3)6-11-7-9(10)12-5-2/h4H,5-7H2,1-3H3
InChIKeyGCERDNLIPXKIQC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds5

About ethyl 2-(2-methylbut-2-enoxy)acetate

ethyl 2-(2-methylbut-2-enoxy)acetate (PubChem CID 123178116) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2-(2-methylbut-2-enoxy)acetate.

Molecular Properties

Compound Nameethyl 2-(2-methylbut-2-enoxy)acetate
PubChem CID123178116
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2-(2-methylbut-2-enoxy)acetate
SMILESCC=C(C)COCC(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-8(3)6-11-7-9(10)12-5-2/h4H,5-7H2,1-3H3
InChIKeyGCERDNLIPXKIQC-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxy-2-oxoethoxy)acetic acid
CID 11305696
ethoxyethane;bis(ethyl 2-ethoxyacetate)
CID 160643191
ethyl 2-(2-ethoxy-2-sulfanylideneethoxy)acetate
CID 86595203
ethane;(Z)-1-ethoxy-2-methylbut-2-ene
CID 145193092
benzene;ethyl 2-ethoxyacetate
CID 174867683
ethyl 2-butoxyacetate
CID 14419651
ethyl 2-(2-sulfanylethoxy)acetate
CID 174809512
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
ethyl 2-[2-(3-methylbutoxy)-2-oxoethoxy]acetate
CID 91695893
bis(2-ethoxy-2-oxoethyl) (Z)-but-2-enedioate
CID 139903578
ethyl 2-[(Z)-4-chlorobut-2-enoxy]acetate
CID 57473593
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methylbut-2-enoxy)acetate?
The IUPAC name of ethyl 2-(2-methylbut-2-enoxy)acetate (CID 123178116) is ethyl 2-(2-methylbut-2-enoxy)acetate.
What is the SMILES notation for ethyl 2-(2-methylbut-2-enoxy)acetate?
The canonical SMILES for ethyl 2-(2-methylbut-2-enoxy)acetate is CC=C(C)COCC(=O)OCC.
What is the InChIKey of ethyl 2-(2-methylbut-2-enoxy)acetate?
The InChIKey is GCERDNLIPXKIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(3)6-11-7-9(10)12-5-2/h4H,5-7H2,1-3H3.
What are the key properties of ethyl 2-(2-methylbut-2-enoxy)acetate?
ethyl 2-(2-methylbut-2-enoxy)acetate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methylbut-2-enoxy)acetate is sourced from PubChem (CID 123178116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).