(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene

C12H22O3 — CID 86760888

IUPAC(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene
SMILESC/C=C/C(OCC)OCC.C/C=C/C=O
InChIInChI=1S/C8H16O2.C4H6O/c1-4-7-8(9-5-2)10-6-3;1-2-3-4-5/h4,7-8H,5-6H2,1-3H3;2-4H,1H3/b7-4+;3-2+
InChIKeyIDBFFKYFDHALPH-MWNFAZTGSA-N
MW214.31 g/mol
LogP2.72
Rot. Bonds6

About (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene

(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene (PubChem CID 86760888) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene.

Molecular Properties

Compound Name(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene
PubChem CID86760888
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Name(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene
SMILESC/C=C/C(OCC)OCC.C/C=C/C=O
InChIInChI=1S/C8H16O2.C4H6O/c1-4-7-8(9-5-2)10-6-3;1-2-3-4-5/h4,7-8H,5-6H2,1-3H3;2-4H,1H3/b7-4+;3-2+
InChIKeyIDBFFKYFDHALPH-MWNFAZTGSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-ethoxyocta-2,6-dienal
CID 71324887
but-2-enal;chromium
CID 174881364
but-2-enal;hydron
CID 174715160
1-bromo-1-ethoxybut-2-ene
CID 57041040
(Z)-1,3,3-triethoxyprop-1-ene
CID 5354783
(E)-4-bromo-1,1-diethoxybut-2-ene
CID 14179247
(E,4R)-4-ethoxy-5,6-dihydroxyhex-2-enal
CID 88980070
4-[(E)-3,3-diethoxyprop-1-enyl]benzaldehyde
CID 14592145
ethyl (Z)-4,4-diethoxybut-2-enoate
CID 5355975
(2E,4Z,7Z)-1,1-diethoxydeca-2,4,7-triene
CID 87787384
4,4-diethoxybut-2-enylphosphonic acid
CID 74063343
acetaldehyde;butane;1,1-diethoxyethane
CID 87162704

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene?
The IUPAC name of (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene (CID 86760888) is (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene.
What is the SMILES notation for (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene?
The canonical SMILES for (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene is C/C=C/C(OCC)OCC.C/C=C/C=O.
What is the InChIKey of (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene?
The InChIKey is IDBFFKYFDHALPH-MWNFAZTGSA-N. The full InChI is InChI=1S/C8H16O2.C4H6O/c1-4-7-8(9-5-2)10-6-3;1-2-3-4-5/h4,7-8H,5-6H2,1-3H3;2-4H,1H3/b7-4+;3-2+.
What are the key properties of (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene?
(E)-but-2-enal;(E)-1,1-diethoxybut-2-ene has a molecular weight of 214.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enal;(E)-1,1-diethoxybut-2-ene is sourced from PubChem (CID 86760888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).