5-propoxyhexanal

C9H18O2 — CID 57004791

IUPAC5-propoxyhexanal
SMILESCCCOC(C)CCCC=O
InChIInChI=1S/C9H18O2/c1-3-8-11-9(2)6-4-5-7-10/h7,9H,3-6,8H2,1-2H3
InChIKeyNTLXJJYDJQDXPY-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.17
Rot. Bonds7

About 5-propoxyhexanal

5-propoxyhexanal (PubChem CID 57004791) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 5-propoxyhexanal.

Molecular Properties

Compound Name5-propoxyhexanal
PubChem CID57004791
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name5-propoxyhexanal
SMILESCCCOC(C)CCCC=O
InChIInChI=1S/C9H18O2/c1-3-8-11-9(2)6-4-5-7-10/h7,9H,3-6,8H2,1-2H3
InChIKeyNTLXJJYDJQDXPY-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 5-propoxyhexanal?
The IUPAC name of 5-propoxyhexanal (CID 57004791) is 5-propoxyhexanal.
What is the SMILES notation for 5-propoxyhexanal?
The canonical SMILES for 5-propoxyhexanal is CCCOC(C)CCCC=O.
What is the InChIKey of 5-propoxyhexanal?
The InChIKey is NTLXJJYDJQDXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-3-8-11-9(2)6-4-5-7-10/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 5-propoxyhexanal?
5-propoxyhexanal 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 5-propoxyhexanal is sourced from PubChem (CID 57004791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).