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

C14H28O3 — CID 87630988

IUPAC1,1-diethoxyethane;(E)-2-ethylhex-2-enal
SMILESCCC/C=C(/C=O)CC.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-3-5-6-8(4-2)7-9;1-4-7-6(3)8-5-2/h6-7H,3-5H2,1-2H3;6H,4-5H2,1-3H3/b8-6+;
InChIKeyIGUNUGIBQNUXKM-WVLIHFOGSA-N
MW244.37 g/mol
LogP3.73
Rot. Bonds8

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

1,1-diethoxyethane;(E)-2-ethylhex-2-enal (PubChem CID 87630988) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 1,1-diethoxyethane;(E)-2-ethylhex-2-enal.

Molecular Properties

Compound Name1,1-diethoxyethane;(E)-2-ethylhex-2-enal
PubChem CID87630988
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name1,1-diethoxyethane;(E)-2-ethylhex-2-enal
SMILESCCC/C=C(/C=O)CC.CCOC(C)OCC
InChIInChI=1S/C8H14O.C6H14O2/c1-3-5-6-8(4-2)7-9;1-4-7-6(3)8-5-2/h6-7H,3-5H2,1-2H3;6H,4-5H2,1-3H3/b8-6+;
InChIKeyIGUNUGIBQNUXKM-WVLIHFOGSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.73
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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Related Compounds

(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
(2E)-5,5-diethoxy-2-pentenal
CID 10511392
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
5,5-Diethoxypent-2-enal
CID 71353644
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
(Z)-5,5-diethoxy-3-methylpent-2-enal
CID 5324027
1,1-diethoxyethane;(2E)-3,7-dimethylocta-2,6-dienal
CID 19801392
5,5-Diethoxy-3-methyl-2-pentenal
CID 53767196
6-Methyl-2-[4-(4-methyl-1,3-dioxetan-2-yl)butylidene]hept-5-enal
CID 53947983
5,5-Dimethoxy-2,4-dimethylpent-2-enal
CID 54143476
1,1-Diethoxyethane;3,7-dimethylocta-2,6-dienal
CID 73654253
Butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal
CID 87072822

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;(E)-2-ethylhex-2-enal?
The IUPAC name of 1,1-diethoxyethane;(E)-2-ethylhex-2-enal (CID 87630988) is 1,1-diethoxyethane;(E)-2-ethylhex-2-enal.
What is the SMILES notation for 1,1-diethoxyethane;(E)-2-ethylhex-2-enal?
The canonical SMILES for 1,1-diethoxyethane;(E)-2-ethylhex-2-enal is CCC/C=C(/C=O)CC.CCOC(C)OCC.
What is the InChIKey of 1,1-diethoxyethane;(E)-2-ethylhex-2-enal?
The InChIKey is IGUNUGIBQNUXKM-WVLIHFOGSA-N. The full InChI is InChI=1S/C8H14O.C6H14O2/c1-3-5-6-8(4-2)7-9;1-4-7-6(3)8-5-2/h6-7H,3-5H2,1-2H3;6H,4-5H2,1-3H3/b8-6+;.
What are the key properties of 1,1-diethoxyethane;(E)-2-ethylhex-2-enal?
1,1-diethoxyethane;(E)-2-ethylhex-2-enal has a molecular weight of 244.37 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;(E)-2-ethylhex-2-enal is sourced from PubChem (CID 87630988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).