2-(pentoxymethoxy)hex-2-enal

C12H22O3 — CID 166757565

IUPAC2-(pentoxymethoxy)hex-2-enal
SMILESCCCC=C(C=O)OCOCCCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-9-14-11-15-12(10-13)8-6-4-2/h8,10H,3-7,9,11H2,1-2H3
InChIKeyNZKWNCMZDHYOSE-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.05
Rot. Bonds10

About 2-(pentoxymethoxy)hex-2-enal

2-(pentoxymethoxy)hex-2-enal (PubChem CID 166757565) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-(pentoxymethoxy)hex-2-enal.

Molecular Properties

Compound Name2-(pentoxymethoxy)hex-2-enal
PubChem CID166757565
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-(pentoxymethoxy)hex-2-enal
SMILESCCCC=C(C=O)OCOCCCCC
InChIInChI=1S/C12H22O3/c1-3-5-7-9-14-11-15-12(10-13)8-6-4-2/h8,10H,3-7,9,11H2,1-2H3
InChIKeyNZKWNCMZDHYOSE-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.05
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-(nonoxymethoxy)hex-2-enal
CID 166758276
(E)-2-(butoxymethoxy)hex-2-enal
CID 166757220
2-(nonoxymethoxy)hept-2-enal
CID 166758220
(E)-2-(octoxymethoxy)oct-2-enal
CID 166757977
2-(pentoxymethoxy)tetradec-2-enal
CID 166758012
2-(octoxymethoxy)non-2-enal
CID 166758206
(E)-2-(hexoxymethoxy)pent-2-enal
CID 166757490
(E)-2-(ethoxymethoxy)tridec-2-enal
CID 166757843
2-(ethoxymethoxy)tridec-2-enal
CID 166757844
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 2-(pentoxymethoxy)hex-2-enal?
The IUPAC name of 2-(pentoxymethoxy)hex-2-enal (CID 166757565) is 2-(pentoxymethoxy)hex-2-enal.
What is the SMILES notation for 2-(pentoxymethoxy)hex-2-enal?
The canonical SMILES for 2-(pentoxymethoxy)hex-2-enal is CCCC=C(C=O)OCOCCCCC.
What is the InChIKey of 2-(pentoxymethoxy)hex-2-enal?
The InChIKey is NZKWNCMZDHYOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-7-9-14-11-15-12(10-13)8-6-4-2/h8,10H,3-7,9,11H2,1-2H3.
What are the key properties of 2-(pentoxymethoxy)hex-2-enal?
2-(pentoxymethoxy)hex-2-enal has a molecular weight of 214.30 g/mol, XLogP of 3.05, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentoxymethoxy)hex-2-enal is sourced from PubChem (CID 166757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).