(4-oxo-2-propylnonyl) acetate

C14H26O3 — CID 90717395

IUPAC(4-oxo-2-propylnonyl) acetate
SMILESCCCCCC(=O)CC(CCC)COC(C)=O
InChIInChI=1S/C14H26O3/c1-4-6-7-9-14(16)10-13(8-5-2)11-17-12(3)15/h13H,4-11H2,1-3H3
InChIKeySDAOWOSEIZJBKF-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.51
Rot. Bonds10

About (4-oxo-2-propylnonyl) acetate

(4-oxo-2-propylnonyl) acetate (PubChem CID 90717395) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (4-oxo-2-propylnonyl) acetate.

Molecular Properties

Compound Name(4-oxo-2-propylnonyl) acetate
PubChem CID90717395
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(4-oxo-2-propylnonyl) acetate
SMILESCCCCCC(=O)CC(CCC)COC(C)=O
InChIInChI=1S/C14H26O3/c1-4-6-7-9-14(16)10-13(8-5-2)11-17-12(3)15/h13H,4-11H2,1-3H3
InChIKeySDAOWOSEIZJBKF-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-oxo-2-propylnonyl) acetate?
The IUPAC name of (4-oxo-2-propylnonyl) acetate (CID 90717395) is (4-oxo-2-propylnonyl) acetate.
What is the SMILES notation for (4-oxo-2-propylnonyl) acetate?
The canonical SMILES for (4-oxo-2-propylnonyl) acetate is CCCCCC(=O)CC(CCC)COC(C)=O.
What is the InChIKey of (4-oxo-2-propylnonyl) acetate?
The InChIKey is SDAOWOSEIZJBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-6-7-9-14(16)10-13(8-5-2)11-17-12(3)15/h13H,4-11H2,1-3H3.
What are the key properties of (4-oxo-2-propylnonyl) acetate?
(4-oxo-2-propylnonyl) acetate has a molecular weight of 242.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-2-propylnonyl) acetate is sourced from PubChem (CID 90717395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).