methyl 11-phenylundecanoate

C18H28O2 — CID 10660115

IUPACmethyl 11-phenylundecanoate
SMILESCOC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C18H28O2/c1-20-18(19)16-12-7-5-3-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,2-7,9,12-13,16H2,1H3
InChIKeyOEYUUCWCJJESQQ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.91
Rot. Bonds11

About methyl 11-phenylundecanoate

methyl 11-phenylundecanoate (PubChem CID 10660115) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is methyl 11-phenylundecanoate.

Molecular Properties

Compound Namemethyl 11-phenylundecanoate
PubChem CID10660115
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Namemethyl 11-phenylundecanoate
SMILESCOC(=O)CCCCCCCCCCc1ccccc1
InChIInChI=1S/C18H28O2/c1-20-18(19)16-12-7-5-3-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,2-7,9,12-13,16H2,1H3
InChIKeyOEYUUCWCJJESQQ-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.91
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 11-phenylundecanoate?
The IUPAC name of methyl 11-phenylundecanoate (CID 10660115) is methyl 11-phenylundecanoate.
What is the SMILES notation for methyl 11-phenylundecanoate?
The canonical SMILES for methyl 11-phenylundecanoate is COC(=O)CCCCCCCCCCc1ccccc1.
What is the InChIKey of methyl 11-phenylundecanoate?
The InChIKey is OEYUUCWCJJESQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-20-18(19)16-12-7-5-3-2-4-6-9-13-17-14-10-8-11-15-17/h8,10-11,14-15H,2-7,9,12-13,16H2,1H3.
What are the key properties of methyl 11-phenylundecanoate?
methyl 11-phenylundecanoate has a molecular weight of 276.42 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-phenylundecanoate is sourced from PubChem (CID 10660115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).