methyl 2-phenylnonanoate

C16H24O2 — CID 562800

IUPACmethyl 2-phenylnonanoate
SMILESCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-4-5-6-10-13-15(16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyRTLAWGKPNSUEKO-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.30
Rot. Bonds8

About methyl 2-phenylnonanoate

methyl 2-phenylnonanoate (PubChem CID 562800) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 2-phenylnonanoate.

Molecular Properties

Compound Namemethyl 2-phenylnonanoate
PubChem CID562800
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 2-phenylnonanoate
SMILESCCCCCCCC(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H24O2/c1-3-4-5-6-10-13-15(16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3
InChIKeyRTLAWGKPNSUEKO-UHFFFAOYSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.30
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 methyl 2-phenylnonanoate?
The IUPAC name of methyl 2-phenylnonanoate (CID 562800) is methyl 2-phenylnonanoate.
What is the SMILES notation for methyl 2-phenylnonanoate?
The canonical SMILES for methyl 2-phenylnonanoate is CCCCCCCC(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-phenylnonanoate?
The InChIKey is RTLAWGKPNSUEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-3-4-5-6-10-13-15(16(17)18-2)14-11-8-7-9-12-14/h7-9,11-12,15H,3-6,10,13H2,1-2H3.
What are the key properties of methyl 2-phenylnonanoate?
methyl 2-phenylnonanoate has a molecular weight of 248.37 g/mol, XLogP of 4.30, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenylnonanoate is sourced from PubChem (CID 562800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).