(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal

C18H34O5 — CID 46242671

IUPAC(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal
SMILESCCOC(CCC/C=C(/C=O)CCC(OCC)OCC)OCC
InChIInChI=1S/C18H34O5/c1-5-20-17(21-6-2)12-10-9-11-16(15-19)13-14-18(22-7-3)23-8-4/h11,15,17-18H,5-10,12-14H2,1-4H3/b16-11+
InChIKeyRZVMCGARGCJPRQ-LFIBNONCSA-N
MW330.47 g/mol
LogP3.86
Rot. Bonds16

About (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal

(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal (PubChem CID 46242671) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal.

Molecular Properties

Compound Name(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal
PubChem CID46242671
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal
SMILESCCOC(CCC/C=C(/C=O)CCC(OCC)OCC)OCC
InChIInChI=1S/C18H34O5/c1-5-20-17(21-6-2)12-10-9-11-16(15-19)13-14-18(22-7-3)23-8-4/h11,15,17-18H,5-10,12-14H2,1-4H3/b16-11+
InChIKeyRZVMCGARGCJPRQ-LFIBNONCSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
Butane;1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal
CID 87072822
1,1-diethoxyethane;(E)-2-ethylhex-2-enal
CID 87630988
Butane;cyclohexene-1-carbaldehyde;1,1-diethoxyethane
CID 88104897
1,1-Diethoxyethane;3,7-dimethylocta-2,6-dienal;ethoxyethane
CID 88439027
(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal
CID 88729316
7-Ethoxy-7-(1-ethoxy-7-oxohept-5-enoxy)hept-2-enal
CID 140139147
butane;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;(2E)-3,7-dimethylocta-2,6-dienal
CID 173240975
1-Ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trienal
CID 173348552
2-(2,2-Dipentoxyethylidene)pent-4-enal
CID 173422451

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal?
The IUPAC name of (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal (CID 46242671) is (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal.
What is the SMILES notation for (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal?
The canonical SMILES for (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal is CCOC(CCC/C=C(/C=O)CCC(OCC)OCC)OCC.
What is the InChIKey of (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal?
The InChIKey is RZVMCGARGCJPRQ-LFIBNONCSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-20-17(21-6-2)12-10-9-11-16(15-19)13-14-18(22-7-3)23-8-4/h11,15,17-18H,5-10,12-14H2,1-4H3/b16-11+.
What are the key properties of (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal?
(E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal has a molecular weight of 330.47 g/mol, XLogP of 3.86, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,3-diethoxypropyl)-7,7-diethoxyhept-2-enal is sourced from PubChem (CID 46242671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).