methyl 9-phenylnonanoate

C16H24O2 — CID 561839

IUPACmethyl 9-phenylnonanoate
SMILESCOC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3
InChIKeyQIDSVRONUDDBDA-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.13
Rot. Bonds9

About methyl 9-phenylnonanoate

methyl 9-phenylnonanoate (PubChem CID 561839) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 9-phenylnonanoate.

Molecular Properties

Compound Namemethyl 9-phenylnonanoate
PubChem CID561839
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 9-phenylnonanoate
SMILESCOC(=O)CCCCCCCCc1ccccc1
InChIInChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3
InChIKeyQIDSVRONUDDBDA-UHFFFAOYSA-N
XLogP4.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.13
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 methyl 9-phenylnonanoate?
The IUPAC name of methyl 9-phenylnonanoate (CID 561839) is methyl 9-phenylnonanoate.
What is the SMILES notation for methyl 9-phenylnonanoate?
The canonical SMILES for methyl 9-phenylnonanoate is COC(=O)CCCCCCCCc1ccccc1.
What is the InChIKey of methyl 9-phenylnonanoate?
The InChIKey is QIDSVRONUDDBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-18-16(17)14-10-5-3-2-4-7-11-15-12-8-6-9-13-15/h6,8-9,12-13H,2-5,7,10-11,14H2,1H3.
What are the key properties of methyl 9-phenylnonanoate?
methyl 9-phenylnonanoate has a molecular weight of 248.37 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-phenylnonanoate is sourced from PubChem (CID 561839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).