(E)-2-(3,3-diethoxypropyl)hept-2-enedial

C14H24O4 — CID 46242673

IUPAC(E)-2-(3,3-diethoxypropyl)hept-2-enedial
SMILESCCOC(CC/C(C=O)=C\CCCC=O)OCC
InChIInChI=1S/C14H24O4/c1-3-17-14(18-4-2)10-9-13(12-16)8-6-5-7-11-15/h8,11-12,14H,3-7,9-10H2,1-2H3/b13-8+
InChIKeyPEDRFMNWPLTZPX-MDWZMJQESA-N
MW256.34 g/mol
LogP2.66
Rot. Bonds12

About (E)-2-(3,3-diethoxypropyl)hept-2-enedial

(E)-2-(3,3-diethoxypropyl)hept-2-enedial (PubChem CID 46242673) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E)-2-(3,3-diethoxypropyl)hept-2-enedial.

Molecular Properties

Compound Name(E)-2-(3,3-diethoxypropyl)hept-2-enedial
PubChem CID46242673
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E)-2-(3,3-diethoxypropyl)hept-2-enedial
SMILESCCOC(CC/C(C=O)=C\CCCC=O)OCC
InChIInChI=1S/C14H24O4/c1-3-17-14(18-4-2)10-9-13(12-16)8-6-5-7-11-15/h8,11-12,14H,3-7,9-10H2,1-2H3/b13-8+
InChIKeyPEDRFMNWPLTZPX-MDWZMJQESA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(2Z,5E)-2-[3-(2-methoxy-5-oxo-2H-furan-3-yl)propylidene]-6,10-dimethylundeca-5,9-dienal
CID 14130816
6-Methyl-2-[4-(4-methyl-1,3-dioxetan-2-yl)butylidene]hept-5-enal
CID 53947983
2-[3-(2,5-Dihydro-2-methoxy-5-oxo-3-furanyl)propylidene]-6,10-dimethyl-5,9-undecadienal
CID 54362927
1,1-diethoxyethane;(E)-2-ethylhex-2-enal
CID 87630988
7-Ethoxy-7-(1-ethoxy-7-oxohept-5-enoxy)hept-2-enal
CID 140139147
6,6-Diethoxy-2-methylhept-2-enal
CID 154425101
2-Methyl-6,6-dipropoxyhept-2-enal
CID 164013369
11,11-Diethoxy-2,6-dimethylundeca-2,6-dienal
CID 173435818
(Z)-2-(4,4-dimethoxybutyl)-8,8-dimethoxyoct-2-enal
CID 11822796
(E)-4-(diethoxymethyl)-2-ethylhex-2-enal
CID 12951379
5,5-Diethoxy-2-methylidenepentanal
CID 14904312
(E)-6-(1,3-dioxolan-2-yl)-2-propylhex-2-enal
CID 15366115

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,3-diethoxypropyl)hept-2-enedial?
The IUPAC name of (E)-2-(3,3-diethoxypropyl)hept-2-enedial (CID 46242673) is (E)-2-(3,3-diethoxypropyl)hept-2-enedial.
What is the SMILES notation for (E)-2-(3,3-diethoxypropyl)hept-2-enedial?
The canonical SMILES for (E)-2-(3,3-diethoxypropyl)hept-2-enedial is CCOC(CC/C(C=O)=C\CCCC=O)OCC.
What is the InChIKey of (E)-2-(3,3-diethoxypropyl)hept-2-enedial?
The InChIKey is PEDRFMNWPLTZPX-MDWZMJQESA-N. The full InChI is InChI=1S/C14H24O4/c1-3-17-14(18-4-2)10-9-13(12-16)8-6-5-7-11-15/h8,11-12,14H,3-7,9-10H2,1-2H3/b13-8+.
What are the key properties of (E)-2-(3,3-diethoxypropyl)hept-2-enedial?
(E)-2-(3,3-diethoxypropyl)hept-2-enedial has a molecular weight of 256.34 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,3-diethoxypropyl)hept-2-enedial is sourced from PubChem (CID 46242673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).