(E)-4-(diethoxymethyl)-2-ethylhex-2-enal

C13H24O3 — CID 12951379

IUPAC(E)-4-(diethoxymethyl)-2-ethylhex-2-enal
SMILESCCOC(OCC)C(/C=C(/C=O)CC)CC
InChIInChI=1S/C13H24O3/c1-5-11(10-14)9-12(6-2)13(15-7-3)16-8-4/h9-10,12-13H,5-8H2,1-4H3/b11-9+
InChIKeyXJIPPFKDDURXOP-PKNBQFBNSA-N
MW228.33 g/mol
LogP2.95
Rot. Bonds9

About (E)-4-(diethoxymethyl)-2-ethylhex-2-enal

(E)-4-(diethoxymethyl)-2-ethylhex-2-enal (PubChem CID 12951379) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (E)-4-(diethoxymethyl)-2-ethylhex-2-enal.

Molecular Properties

Compound Name(E)-4-(diethoxymethyl)-2-ethylhex-2-enal
PubChem CID12951379
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(E)-4-(diethoxymethyl)-2-ethylhex-2-enal
SMILESCCOC(OCC)C(/C=C(/C=O)CC)CC
InChIInChI=1S/C13H24O3/c1-5-11(10-14)9-12(6-2)13(15-7-3)16-8-4/h9-10,12-13H,5-8H2,1-4H3/b11-9+
InChIKeyXJIPPFKDDURXOP-PKNBQFBNSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
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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Related Compounds

(E)-5,5-diethoxy-3-methylpent-2-enal
CID 5324026
(E)-5,5-diethoxy-2-methylpent-2-enal
CID 15374332
(E)-2-methyl-5,5-di(propan-2-yloxy)pent-2-enal
CID 44521255
(Z)-5,5-diethoxy-3-methylpent-2-enal
CID 5324027
5-(1-Ethoxy-ethoxy)-4-methyl-hex-2-enal
CID 5366374
5,5-Diethoxy-3-methyl-2-pentenal
CID 53767196
5,5-Dimethoxy-2,4-dimethylpent-2-enal
CID 54143476
1,1-diethoxyethane;(E)-2-ethylhex-2-enal
CID 87630988
(Z,4R)-4-(2-methoxyethoxymethoxymethyl)-2-methylhex-2-enal
CID 118123282
11,11-Diethoxy-2,6-dimethylundeca-2,6-dienal
CID 173435818
(E)-5,5-diethoxy-2,4-dimethylpent-2-enal
CID 12951378
(2E)-2-(5,5-diethoxypentylidene)pentanedial
CID 46242672

Frequently Asked Questions

What is the IUPAC name of (E)-4-(diethoxymethyl)-2-ethylhex-2-enal?
The IUPAC name of (E)-4-(diethoxymethyl)-2-ethylhex-2-enal (CID 12951379) is (E)-4-(diethoxymethyl)-2-ethylhex-2-enal.
What is the SMILES notation for (E)-4-(diethoxymethyl)-2-ethylhex-2-enal?
The canonical SMILES for (E)-4-(diethoxymethyl)-2-ethylhex-2-enal is CCOC(OCC)C(/C=C(/C=O)CC)CC.
What is the InChIKey of (E)-4-(diethoxymethyl)-2-ethylhex-2-enal?
The InChIKey is XJIPPFKDDURXOP-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-11(10-14)9-12(6-2)13(15-7-3)16-8-4/h9-10,12-13H,5-8H2,1-4H3/b11-9+.
What are the key properties of (E)-4-(diethoxymethyl)-2-ethylhex-2-enal?
(E)-4-(diethoxymethyl)-2-ethylhex-2-enal has a molecular weight of 228.33 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(diethoxymethyl)-2-ethylhex-2-enal is sourced from PubChem (CID 12951379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).