(E)-2-(octoxymethoxy)oct-2-enal

C17H32O3 — CID 166757977

IUPAC(E)-2-(octoxymethoxy)oct-2-enal
SMILESCCCCC/C=C(\C=O)OCOCCCCCCCC
InChIInChI=1S/C17H32O3/c1-3-5-7-9-10-12-14-19-16-20-17(15-18)13-11-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b17-13+
InChIKeyDTARHIBJYSVLRD-GHRIWEEISA-N
MW284.44 g/mol
LogP5.00
Rot. Bonds15

About (E)-2-(octoxymethoxy)oct-2-enal

(E)-2-(octoxymethoxy)oct-2-enal (PubChem CID 166757977) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is (E)-2-(octoxymethoxy)oct-2-enal.

Molecular Properties

Compound Name(E)-2-(octoxymethoxy)oct-2-enal
PubChem CID166757977
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name(E)-2-(octoxymethoxy)oct-2-enal
SMILESCCCCC/C=C(\C=O)OCOCCCCCCCC
InChIInChI=1S/C17H32O3/c1-3-5-7-9-10-12-14-19-16-20-17(15-18)13-11-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b17-13+
InChIKeyDTARHIBJYSVLRD-GHRIWEEISA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.00
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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Related Compounds

2-(pentoxymethoxy)tetradec-2-enal
CID 166758012
2-(octoxymethoxy)non-2-enal
CID 166758206
2-(nonoxymethoxy)hept-2-enal
CID 166758220
2-(nonoxymethoxy)hex-2-enal
CID 166758276
2-(pentoxymethoxy)hex-2-enal
CID 166757565
2-(ethoxymethoxy)tridec-2-enal
CID 166757844
(E)-2-(ethoxymethoxy)tridec-2-enal
CID 166757843
(E)-2-(hexoxymethoxy)pent-2-enal
CID 166757490
(E)-2-(butoxymethoxy)hex-2-enal
CID 166757220
2-(methoxymethoxy)non-2-enal
CID 166757436
2-(phenylmethoxymethoxy)dodec-2-enal
CID 166757556
(E)-2-(phenylmethoxymethoxy)non-2-enal
CID 166757305

Frequently Asked Questions

What is the IUPAC name of (E)-2-(octoxymethoxy)oct-2-enal?
The IUPAC name of (E)-2-(octoxymethoxy)oct-2-enal (CID 166757977) is (E)-2-(octoxymethoxy)oct-2-enal.
What is the SMILES notation for (E)-2-(octoxymethoxy)oct-2-enal?
The canonical SMILES for (E)-2-(octoxymethoxy)oct-2-enal is CCCCC/C=C(\C=O)OCOCCCCCCCC.
What is the InChIKey of (E)-2-(octoxymethoxy)oct-2-enal?
The InChIKey is DTARHIBJYSVLRD-GHRIWEEISA-N. The full InChI is InChI=1S/C17H32O3/c1-3-5-7-9-10-12-14-19-16-20-17(15-18)13-11-8-6-4-2/h13,15H,3-12,14,16H2,1-2H3/b17-13+.
What are the key properties of (E)-2-(octoxymethoxy)oct-2-enal?
(E)-2-(octoxymethoxy)oct-2-enal has a molecular weight of 284.44 g/mol, XLogP of 5.00, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(octoxymethoxy)oct-2-enal is sourced from PubChem (CID 166757977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).