2-ethylbut-2-enyl propanoate

C9H16O2 — CID 90757213

IUPAC2-ethylbut-2-enyl propanoate
SMILESCC=C(CC)COC(=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(5-2)7-11-9(10)6-3/h4H,5-7H2,1-3H3
InChIKeyDJDXMQGHWLJLLP-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.30
Rot. Bonds4

About 2-ethylbut-2-enyl propanoate

2-ethylbut-2-enyl propanoate (PubChem CID 90757213) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-ethylbut-2-enyl propanoate.

Molecular Properties

Compound Name2-ethylbut-2-enyl propanoate
PubChem CID90757213
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-ethylbut-2-enyl propanoate
SMILESCC=C(CC)COC(=O)CC
InChIInChI=1S/C9H16O2/c1-4-8(5-2)7-11-9(10)6-3/h4H,5-7H2,1-3H3
InChIKeyDJDXMQGHWLJLLP-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethylbut-2-enyl propanoate 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-fluoro-2-oxoethyl) propanoate
CID 172682810
2-formylprop-2-enyl propanoate
CID 86109150
(2-ethoxy-2-oxoethyl) propanoate
CID 13301802
silylmethyl propanoate
CID 152513576
(2-acetyloxy-2-oxoethyl) propanoate
CID 57195909
sodium;hydride;(2-oxo-2-propanoyloxyethyl) propanoate
CID 175477931
ethyl (E)-4-ethylhex-4-enoate
CID 25229380
[(Z)-2-methyl-3-propanoyloxyprop-2-enyl] propanoate
CID 146216360
[2-(methylamino)-2-oxoethyl] propanoate
CID 131176227
[2-[2-[2-[2-(2-acetyloxy-2-oxoethoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] propanoate
CID 174477288
alumane;ethyl propanoate
CID 174257559
ethyl propanoate;methane
CID 161360642

Frequently Asked Questions

What is the IUPAC name of 2-ethylbut-2-enyl propanoate?
The IUPAC name of 2-ethylbut-2-enyl propanoate (CID 90757213) is 2-ethylbut-2-enyl propanoate.
What is the SMILES notation for 2-ethylbut-2-enyl propanoate?
The canonical SMILES for 2-ethylbut-2-enyl propanoate is CC=C(CC)COC(=O)CC.
What is the InChIKey of 2-ethylbut-2-enyl propanoate?
The InChIKey is DJDXMQGHWLJLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-8(5-2)7-11-9(10)6-3/h4H,5-7H2,1-3H3.
What are the key properties of 2-ethylbut-2-enyl propanoate?
2-ethylbut-2-enyl propanoate has a molecular weight of 156.22 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-2-enyl propanoate is sourced from PubChem (CID 90757213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).