2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal

C17H30O3 — CID 88729404

IUPAC2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal
SMILESC=CCC(C=O)(/C=C/OCCCCC)OCCCCC
InChIInChI=1S/C17H30O3/c1-4-7-9-13-19-15-12-17(16-18,11-6-3)20-14-10-8-5-2/h6,12,15-16H,3-5,7-11,13-14H2,1-2H3/b15-12+
InChIKeyOVYHPIGHHPIRDF-NTCAYCPXSA-N
MW282.42 g/mol
LogP4.43
Rot. Bonds14

About 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal

2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal (PubChem CID 88729404) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal.

Molecular Properties

Compound Name2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal
PubChem CID88729404
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal
SMILESC=CCC(C=O)(/C=C/OCCCCC)OCCCCC
InChIInChI=1S/C17H30O3/c1-4-7-9-13-19-15-12-17(16-18,11-6-3)20-14-10-8-5-2/h6,12,15-16H,3-5,7-11,13-14H2,1-2H3/b15-12+
InChIKeyOVYHPIGHHPIRDF-NTCAYCPXSA-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': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal?
The IUPAC name of 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal (CID 88729404) is 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal.
What is the SMILES notation for 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal?
The canonical SMILES for 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal is C=CCC(C=O)(/C=C/OCCCCC)OCCCCC.
What is the InChIKey of 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal?
The InChIKey is OVYHPIGHHPIRDF-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H30O3/c1-4-7-9-13-19-15-12-17(16-18,11-6-3)20-14-10-8-5-2/h6,12,15-16H,3-5,7-11,13-14H2,1-2H3/b15-12+.
What are the key properties of 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal?
2-pentoxy-2-[(E)-2-pentoxyethenyl]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 2-pentoxy-2-[(E)-2-pentoxyethenyl]pent-4-enal is sourced from PubChem (CID 88729404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).