2-propylheptyl octanoate

C18H36O2 — CID 11855339

IUPAC2-propylheptyl octanoate
SMILESCCCCCCCC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3
InChIKeyWHBKVWBGTBULQY-UHFFFAOYSA-N
MW284.48 g/mol
LogP5.89
Rot. Bonds14

About 2-propylheptyl octanoate

2-propylheptyl octanoate (PubChem CID 11855339) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is 2-propylheptyl octanoate.

Molecular Properties

Compound Name2-propylheptyl octanoate
PubChem CID11855339
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Name2-propylheptyl octanoate
SMILESCCCCCCCC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3
InChIKeyWHBKVWBGTBULQY-UHFFFAOYSA-N
XLogP5.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylheptyl octanoate?
The IUPAC name of 2-propylheptyl octanoate (CID 11855339) is 2-propylheptyl octanoate.
What is the SMILES notation for 2-propylheptyl octanoate?
The canonical SMILES for 2-propylheptyl octanoate is CCCCCCCC(=O)OCC(CCC)CCCCC.
What is the InChIKey of 2-propylheptyl octanoate?
The InChIKey is WHBKVWBGTBULQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2/c1-4-7-9-10-12-15-18(19)20-16-17(13-6-3)14-11-8-5-2/h17H,4-16H2,1-3H3.
What are the key properties of 2-propylheptyl octanoate?
2-propylheptyl octanoate has a molecular weight of 284.48 g/mol, XLogP of 5.89, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylheptyl octanoate is sourced from PubChem (CID 11855339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).