3-butoxy-2-methoxypentanedial

C10H18O4 — CID 19089680

IUPAC3-butoxy-2-methoxypentanedial
SMILESCCCCOC(CC=O)C(C=O)OC
InChIInChI=1S/C10H18O4/c1-3-4-7-14-9(5-6-11)10(8-12)13-2/h6,8-10H,3-5,7H2,1-2H3
InChIKeySDOJMNAZDGTOOY-UHFFFAOYSA-N
MW202.25 g/mol
LogP0.97
Rot. Bonds9

About 3-butoxy-2-methoxypentanedial

3-butoxy-2-methoxypentanedial (PubChem CID 19089680) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-butoxy-2-methoxypentanedial.

Molecular Properties

Compound Name3-butoxy-2-methoxypentanedial
PubChem CID19089680
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-butoxy-2-methoxypentanedial
SMILESCCCCOC(CC=O)C(C=O)OC
InChIInChI=1S/C10H18O4/c1-3-4-7-14-9(5-6-11)10(8-12)13-2/h6,8-10H,3-5,7H2,1-2H3
InChIKeySDOJMNAZDGTOOY-UHFFFAOYSA-N
XLogP0.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-2-methoxypentanedial?
The IUPAC name of 3-butoxy-2-methoxypentanedial (CID 19089680) is 3-butoxy-2-methoxypentanedial.
What is the SMILES notation for 3-butoxy-2-methoxypentanedial?
The canonical SMILES for 3-butoxy-2-methoxypentanedial is CCCCOC(CC=O)C(C=O)OC.
What is the InChIKey of 3-butoxy-2-methoxypentanedial?
The InChIKey is SDOJMNAZDGTOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-4-7-14-9(5-6-11)10(8-12)13-2/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 3-butoxy-2-methoxypentanedial?
3-butoxy-2-methoxypentanedial has a molecular weight of 202.25 g/mol, XLogP of 0.97, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-2-methoxypentanedial is sourced from PubChem (CID 19089680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).