1,1-diethoxyethane;(E)-hex-2-enal

C12H24O3 — CID 87112236

IUPAC1,1-diethoxyethane;(E)-hex-2-enal
SMILESCCC/C=C/C=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C6H10O/c1-4-7-6(3)8-5-2;1-2-3-4-5-6-7/h6H,4-5H2,1-3H3;4-6H,2-3H2,1H3/b;5-4+
InChIKeyPUTNDDSIMFBWFV-RCKHEGBHSA-N
MW216.32 g/mol
LogP2.95
Rot. Bonds7

About 1,1-diethoxyethane;(E)-hex-2-enal

1,1-diethoxyethane;(E)-hex-2-enal (PubChem CID 87112236) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 1,1-diethoxyethane;(E)-hex-2-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;(E)-hex-2-enal
PubChem CID87112236
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name1,1-diethoxyethane;(E)-hex-2-enal
SMILESCCC/C=C/C=O.CCOC(C)OCC
InChIInChI=1S/C6H14O2.C6H10O/c1-4-7-6(3)8-5-2;1-2-3-4-5-6-7/h6H,4-5H2,1-3H3;4-6H,2-3H2,1H3/b;5-4+
InChIKeyPUTNDDSIMFBWFV-RCKHEGBHSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.95
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(E)-hex-2-enal?
The IUPAC name of 1,1-diethoxyethane;(E)-hex-2-enal (CID 87112236) is 1,1-diethoxyethane;(E)-hex-2-enal.
What is the SMILES notation for 1,1-diethoxyethane;(E)-hex-2-enal?
The canonical SMILES for 1,1-diethoxyethane;(E)-hex-2-enal is CCC/C=C/C=O.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(E)-hex-2-enal?
The InChIKey is PUTNDDSIMFBWFV-RCKHEGBHSA-N. The full InChI is InChI=1S/C6H14O2.C6H10O/c1-4-7-6(3)8-5-2;1-2-3-4-5-6-7/h6H,4-5H2,1-3H3;4-6H,2-3H2,1H3/b;5-4+.
What are the key properties of 1,1-diethoxyethane;(E)-hex-2-enal?
1,1-diethoxyethane;(E)-hex-2-enal has a molecular weight of 216.32 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(E)-hex-2-enal is sourced from PubChem (CID 87112236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).