(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal

C17H30O3 — CID 88729316

IUPAC(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal
SMILESC=CC/C(C=O)=C\C(OCCCCC)OCCCCC
InChIInChI=1S/C17H30O3/c1-4-7-9-12-19-17(20-13-10-8-5-2)14-16(15-18)11-6-3/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-14+
InChIKeyPJUNSUPTPPMIPP-JQIJEIRASA-N
MW282.42 g/mol
LogP4.43
Rot. Bonds14

About (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal

(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal (PubChem CID 88729316) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal.

Molecular Properties

Compound Name(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal
PubChem CID88729316
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal
SMILESC=CC/C(C=O)=C\C(OCCCCC)OCCCCC
InChIInChI=1S/C17H30O3/c1-4-7-9-12-19-17(20-13-10-8-5-2)14-16(15-18)11-6-3/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-14+
InChIKeyPJUNSUPTPPMIPP-JQIJEIRASA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal?
The IUPAC name of (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal (CID 88729316) is (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal.
What is the SMILES notation for (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal?
The canonical SMILES for (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal is C=CC/C(C=O)=C\C(OCCCCC)OCCCCC.
What is the InChIKey of (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal?
The InChIKey is PJUNSUPTPPMIPP-JQIJEIRASA-N. The full InChI is InChI=1S/C17H30O3/c1-4-7-9-12-19-17(20-13-10-8-5-2)14-16(15-18)11-6-3/h6,14-15,17H,3-5,7-13H2,1-2H3/b16-14+.
What are the key properties of (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal?
(2E)-2-(2,2-dipentoxyethylidene)pent-4-enal has a molecular weight of 282.42 g/mol, XLogP of 4.43, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2,2-dipentoxyethylidene)pent-4-enal is sourced from PubChem (CID 88729316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).