(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal

C10H18O5 — CID 101186920

IUPAC(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal
SMILESCOCOCC(C)(/C=C/C=O)OCOC
InChIInChI=1S/C10H18O5/c1-10(5-4-6-11,15-9-13-3)7-14-8-12-2/h4-6H,7-9H2,1-3H3/b5-4+
InChIKeyQOTHOAOBYVSGIN-SNAWJCMRSA-N
MW218.25 g/mol
LogP0.74
Rot. Bonds9

About (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal

(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal (PubChem CID 101186920) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal.

Molecular Properties

Compound Name(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal
PubChem CID101186920
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal
SMILESCOCOCC(C)(/C=C/C=O)OCOC
InChIInChI=1S/C10H18O5/c1-10(5-4-6-11,15-9-13-3)7-14-8-12-2/h4-6H,7-9H2,1-3H3/b5-4+
InChIKeyQOTHOAOBYVSGIN-SNAWJCMRSA-N
XLogP0.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal?
The IUPAC name of (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal (CID 101186920) is (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal.
What is the SMILES notation for (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal?
The canonical SMILES for (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal is COCOCC(C)(/C=C/C=O)OCOC.
What is the InChIKey of (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal?
The InChIKey is QOTHOAOBYVSGIN-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18O5/c1-10(5-4-6-11,15-9-13-3)7-14-8-12-2/h4-6H,7-9H2,1-3H3/b5-4+.
What are the key properties of (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal?
(E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal has a molecular weight of 218.25 g/mol, XLogP of 0.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,5-bis(methoxymethoxy)-4-methylpent-2-enal is sourced from PubChem (CID 101186920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).