2-pentoxybutanal

C9H18O2 — CID 174606164

IUPAC2-pentoxybutanal
SMILESCCCCCOC(C=O)CC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-11-9(4-2)8-10/h8-9H,3-7H2,1-2H3
InChIKeyPYYASEWRYVXNOC-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds7

About 2-pentoxybutanal

2-pentoxybutanal (PubChem CID 174606164) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-pentoxybutanal.

Molecular Properties

Compound Name2-pentoxybutanal
PubChem CID174606164
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-pentoxybutanal
SMILESCCCCCOC(C=O)CC
InChIInChI=1S/C9H18O2/c1-3-5-6-7-11-9(4-2)8-10/h8-9H,3-7H2,1-2H3
InChIKeyPYYASEWRYVXNOC-UHFFFAOYSA-N
XLogP2.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.17
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-pentoxybutanal?
The IUPAC name of 2-pentoxybutanal (CID 174606164) is 2-pentoxybutanal.
What is the SMILES notation for 2-pentoxybutanal?
The canonical SMILES for 2-pentoxybutanal is CCCCCOC(C=O)CC.
What is the InChIKey of 2-pentoxybutanal?
The InChIKey is PYYASEWRYVXNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-5-6-7-11-9(4-2)8-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-pentoxybutanal?
2-pentoxybutanal has a molecular weight of 158.24 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentoxybutanal is sourced from PubChem (CID 174606164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).