5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal

C11H22O4 — CID 90231777

IUPAC5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal
SMILESCCC(COC)OC(CCCC=O)OC
InChIInChI=1S/C11H22O4/c1-4-10(9-13-2)15-11(14-3)7-5-6-8-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyMQGGIEXFEBHYTO-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.77
Rot. Bonds10

About 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal

5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal (PubChem CID 90231777) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal.

Molecular Properties

Compound Name5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal
PubChem CID90231777
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal
SMILESCCC(COC)OC(CCCC=O)OC
InChIInChI=1S/C11H22O4/c1-4-10(9-13-2)15-11(14-3)7-5-6-8-12/h8,10-11H,4-7,9H2,1-3H3
InChIKeyMQGGIEXFEBHYTO-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal?
The IUPAC name of 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal (CID 90231777) is 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal.
What is the SMILES notation for 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal?
The canonical SMILES for 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal is CCC(COC)OC(CCCC=O)OC.
What is the InChIKey of 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal?
The InChIKey is MQGGIEXFEBHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-4-10(9-13-2)15-11(14-3)7-5-6-8-12/h8,10-11H,4-7,9H2,1-3H3.
What are the key properties of 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal?
5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal has a molecular weight of 218.29 g/mol, XLogP of 1.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-(1-methoxybutan-2-yloxy)pentanal is sourced from PubChem (CID 90231777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).