(2-ethyl-3-oxobutyl) prop-2-enoate

C9H14O3 — CID 20778543

IUPAC(2-ethyl-3-oxobutyl) prop-2-enoate
SMILESC=CC(=O)OCC(CC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)6-12-9(11)5-2/h5,8H,2,4,6H2,1,3H3
InChIKeyUUCULESJJMMARN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds5

About (2-ethyl-3-oxobutyl) prop-2-enoate

(2-ethyl-3-oxobutyl) prop-2-enoate (PubChem CID 20778543) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (2-ethyl-3-oxobutyl) prop-2-enoate.

Molecular Properties

Compound Name(2-ethyl-3-oxobutyl) prop-2-enoate
PubChem CID20778543
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(2-ethyl-3-oxobutyl) prop-2-enoate
SMILESC=CC(=O)OCC(CC)C(C)=O
InChIInChI=1S/C9H14O3/c1-4-8(7(3)10)6-12-9(11)5-2/h5,8H,2,4,6H2,1,3H3
InChIKeyUUCULESJJMMARN-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
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

[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
2,4-dimethylpent-3-enyl prop-2-enoate
CID 174401913
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-(1-hydroxyethoxy)butyl prop-2-enoate
CID 142300979
3-ethylhex-5-en-2-one
CID 58995117
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
[2-methyl-3-(2-methyl-3-prop-2-enoyloxypropoxy)carbonyloxypropyl] prop-2-enoate
CID 139835678
2-(2,3-dimethylaziridin-1-yl)butyl prop-2-enoate
CID 54380739
2-(ethylamino)propyl prop-2-enoate
CID 57196832
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-oxobutyl) prop-2-enoate?
The IUPAC name of (2-ethyl-3-oxobutyl) prop-2-enoate (CID 20778543) is (2-ethyl-3-oxobutyl) prop-2-enoate.
What is the SMILES notation for (2-ethyl-3-oxobutyl) prop-2-enoate?
The canonical SMILES for (2-ethyl-3-oxobutyl) prop-2-enoate is C=CC(=O)OCC(CC)C(C)=O.
What is the InChIKey of (2-ethyl-3-oxobutyl) prop-2-enoate?
The InChIKey is UUCULESJJMMARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-8(7(3)10)6-12-9(11)5-2/h5,8H,2,4,6H2,1,3H3.
What are the key properties of (2-ethyl-3-oxobutyl) prop-2-enoate?
(2-ethyl-3-oxobutyl) prop-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-oxobutyl) prop-2-enoate is sourced from PubChem (CID 20778543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).