nonyl acetate

C11H22O2 — CID 8918

IUPACnonyl acetate
SMILESCCCCCCCCCOC(C)=O
InChIInChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
InChIKeyGJQIMXVRFNLMTB-UHFFFAOYSA-N
MW186.29 g/mol
LogP3.30
Rot. Bonds8

About nonyl acetate

nonyl acetate (PubChem CID 8918) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is nonyl acetate.

Molecular Properties

Compound Namenonyl acetate
PubChem CID8918
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Namenonyl acetate
SMILESCCCCCCCCCOC(C)=O
InChIInChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
InChIKeyGJQIMXVRFNLMTB-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 53.30
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 nonyl acetate?
The IUPAC name of nonyl acetate (CID 8918) is nonyl acetate.
What is the SMILES notation for nonyl acetate?
The canonical SMILES for nonyl acetate is CCCCCCCCCOC(C)=O.
What is the InChIKey of nonyl acetate?
The InChIKey is GJQIMXVRFNLMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3.
What are the key properties of nonyl acetate?
nonyl acetate has a molecular weight of 186.29 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl acetate is sourced from PubChem (CID 8918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).