2-ethenyl-13,13-diethoxytridec-4-enal

C19H34O3 — CID 175096260

IUPAC2-ethenyl-13,13-diethoxytridec-4-enal
SMILESC=CC(C=O)CC=CCCCCCCCC(OCC)OCC
InChIInChI=1S/C19H34O3/c1-4-18(17-20)15-13-11-9-7-8-10-12-14-16-19(21-5-2)22-6-3/h4,11,13,17-19H,1,5-10,12,14-16H2,2-3H3
InChIKeyFQPOEEJONDWTIY-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.06
Rot. Bonds16

About 2-ethenyl-13,13-diethoxytridec-4-enal

2-ethenyl-13,13-diethoxytridec-4-enal (PubChem CID 175096260) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-ethenyl-13,13-diethoxytridec-4-enal.

Molecular Properties

Compound Name2-ethenyl-13,13-diethoxytridec-4-enal
PubChem CID175096260
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Name2-ethenyl-13,13-diethoxytridec-4-enal
SMILESC=CC(C=O)CC=CCCCCCCCC(OCC)OCC
InChIInChI=1S/C19H34O3/c1-4-18(17-20)15-13-11-9-7-8-10-12-14-16-19(21-5-2)22-6-3/h4,11,13,17-19H,1,5-10,12,14-16H2,2-3H3
InChIKeyFQPOEEJONDWTIY-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.06
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-13,13-diethoxytridec-4-enal?
The IUPAC name of 2-ethenyl-13,13-diethoxytridec-4-enal (CID 175096260) is 2-ethenyl-13,13-diethoxytridec-4-enal.
What is the SMILES notation for 2-ethenyl-13,13-diethoxytridec-4-enal?
The canonical SMILES for 2-ethenyl-13,13-diethoxytridec-4-enal is C=CC(C=O)CC=CCCCCCCCC(OCC)OCC.
What is the InChIKey of 2-ethenyl-13,13-diethoxytridec-4-enal?
The InChIKey is FQPOEEJONDWTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O3/c1-4-18(17-20)15-13-11-9-7-8-10-12-14-16-19(21-5-2)22-6-3/h4,11,13,17-19H,1,5-10,12,14-16H2,2-3H3.
What are the key properties of 2-ethenyl-13,13-diethoxytridec-4-enal?
2-ethenyl-13,13-diethoxytridec-4-enal has a molecular weight of 310.48 g/mol, XLogP of 5.06, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-13,13-diethoxytridec-4-enal is sourced from PubChem (CID 175096260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).