2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal

C12H18O3 — CID 57002816

IUPAC2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal
SMILESCCCC(=C(C=O)CC)C1CCC(=O)O1
InChIInChI=1S/C12H18O3/c1-3-5-10(9(4-2)8-13)11-6-7-12(14)15-11/h8,11H,3-7H2,1-2H3
InChIKeyHIOMWXGJZAUFNM-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds5

About 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal

2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal (PubChem CID 57002816) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal.

Molecular Properties

Compound Name2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal
PubChem CID57002816
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal
SMILESCCCC(=C(C=O)CC)C1CCC(=O)O1
InChIInChI=1S/C12H18O3/c1-3-5-10(9(4-2)8-13)11-6-7-12(14)15-11/h8,11H,3-7H2,1-2H3
InChIKeyHIOMWXGJZAUFNM-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-undecanoyloxolan-2-one
CID 10800956
5-[(Z)-1-iodohept-1-enyl]oxolan-2-one
CID 102025082
(5R)-5-prop-1-en-2-yloxolan-2-one
CID 12914394
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
5-(2-hydroxyacetyl)oxolan-2-one
CID 69254200
(5S)-5-(3-methylbutanoyl)oxolan-2-one
CID 157301078
methyl 5-oxooxolane-2-carboxylate
CID 558879
5-(1-chloro-2-methylprop-1-enyl)oxolan-2-one
CID 13416543
5-(8-hydroxyoctanoyl)oxolan-2-one
CID 15716528
N-nonan-4-yl-5-oxooxolane-2-carboxamide
CID 139517346
ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate
CID 110192642
(5R)-5-butyloxolan-2-one
CID 7057971

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal?
The IUPAC name of 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal (CID 57002816) is 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal.
What is the SMILES notation for 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal?
The canonical SMILES for 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal is CCCC(=C(C=O)CC)C1CCC(=O)O1.
What is the InChIKey of 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal?
The InChIKey is HIOMWXGJZAUFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-5-10(9(4-2)8-13)11-6-7-12(14)15-11/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal?
2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal has a molecular weight of 210.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(5-oxooxolan-2-yl)hex-2-enal is sourced from PubChem (CID 57002816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).