2-(octoxymethoxy)non-2-enal

C18H34O3 — CID 166758206

IUPAC2-(octoxymethoxy)non-2-enal
SMILESCCCCCCC=C(C=O)OCOCCCCCCCC
InChIInChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-20-17-21-18(16-19)14-12-10-8-6-4-2/h14,16H,3-13,15,17H2,1-2H3
InChIKeyVIMYDWCCQQNYNR-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.39
Rot. Bonds16

About 2-(octoxymethoxy)non-2-enal

2-(octoxymethoxy)non-2-enal (PubChem CID 166758206) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 2-(octoxymethoxy)non-2-enal.

Molecular Properties

Compound Name2-(octoxymethoxy)non-2-enal
PubChem CID166758206
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name2-(octoxymethoxy)non-2-enal
SMILESCCCCCCC=C(C=O)OCOCCCCCCCC
InChIInChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-20-17-21-18(16-19)14-12-10-8-6-4-2/h14,16H,3-13,15,17H2,1-2H3
InChIKeyVIMYDWCCQQNYNR-UHFFFAOYSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.39
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(octoxymethoxy)non-2-enal?
The IUPAC name of 2-(octoxymethoxy)non-2-enal (CID 166758206) is 2-(octoxymethoxy)non-2-enal.
What is the SMILES notation for 2-(octoxymethoxy)non-2-enal?
The canonical SMILES for 2-(octoxymethoxy)non-2-enal is CCCCCCC=C(C=O)OCOCCCCCCCC.
What is the InChIKey of 2-(octoxymethoxy)non-2-enal?
The InChIKey is VIMYDWCCQQNYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-3-5-7-9-11-13-15-20-17-21-18(16-19)14-12-10-8-6-4-2/h14,16H,3-13,15,17H2,1-2H3.
What are the key properties of 2-(octoxymethoxy)non-2-enal?
2-(octoxymethoxy)non-2-enal has a molecular weight of 298.47 g/mol, XLogP of 5.39, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octoxymethoxy)non-2-enal is sourced from PubChem (CID 166758206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).