2-pentoxypropanal

C8H16O2 — CID 57162650

IUPAC2-pentoxypropanal
SMILESCCCCCOC(C)C=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-10-8(2)7-9/h7-8H,3-6H2,1-2H3
InChIKeyZQLRBBXHIOENGE-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.78
Rot. Bonds6

About 2-pentoxypropanal

2-pentoxypropanal (PubChem CID 57162650) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 2-pentoxypropanal.

Molecular Properties

Compound Name2-pentoxypropanal
PubChem CID57162650
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name2-pentoxypropanal
SMILESCCCCCOC(C)C=O
InChIInChI=1S/C8H16O2/c1-3-4-5-6-10-8(2)7-9/h7-8H,3-6H2,1-2H3
InChIKeyZQLRBBXHIOENGE-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-pentoxypropanal?
The IUPAC name of 2-pentoxypropanal (CID 57162650) is 2-pentoxypropanal.
What is the SMILES notation for 2-pentoxypropanal?
The canonical SMILES for 2-pentoxypropanal is CCCCCOC(C)C=O.
What is the InChIKey of 2-pentoxypropanal?
The InChIKey is ZQLRBBXHIOENGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-6-10-8(2)7-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-pentoxypropanal?
2-pentoxypropanal has a molecular weight of 144.21 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxypropanal is sourced from PubChem (CID 57162650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).