2-propylhexanal

C9H18O — CID 11029945

IUPAC2-propylhexanal
SMILESCCCCC(C=O)CCC
InChIInChI=1S/C9H18O/c1-3-5-7-9(8-10)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyIREORVYCKDQFMD-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.79
Rot. Bonds6

About 2-propylhexanal

2-propylhexanal (PubChem CID 11029945) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 2-propylhexanal.

Molecular Properties

Compound Name2-propylhexanal
PubChem CID11029945
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name2-propylhexanal
SMILESCCCCC(C=O)CCC
InChIInChI=1S/C9H18O/c1-3-5-7-9(8-10)6-4-2/h8-9H,3-7H2,1-2H3
InChIKeyIREORVYCKDQFMD-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propylhexanal?
The IUPAC name of 2-propylhexanal (CID 11029945) is 2-propylhexanal.
What is the SMILES notation for 2-propylhexanal?
The canonical SMILES for 2-propylhexanal is CCCCC(C=O)CCC.
What is the InChIKey of 2-propylhexanal?
The InChIKey is IREORVYCKDQFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-3-5-7-9(8-10)6-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-propylhexanal?
2-propylhexanal has a molecular weight of 142.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexanal is sourced from PubChem (CID 11029945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).