methyl 14-phenyltetradecanoate

C21H34O2 — CID 162820188

IUPACmethyl 14-phenyltetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H34O2/c1-23-21(22)19-15-10-8-6-4-2-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,2-10,12,15-16,19H2,1H3
InChIKeyDFQIEWAIVQDQOB-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.08
Rot. Bonds14

About methyl 14-phenyltetradecanoate

methyl 14-phenyltetradecanoate (PubChem CID 162820188) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl 14-phenyltetradecanoate.

Molecular Properties

Compound Namemethyl 14-phenyltetradecanoate
PubChem CID162820188
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl 14-phenyltetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C21H34O2/c1-23-21(22)19-15-10-8-6-4-2-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,2-10,12,15-16,19H2,1H3
InChIKeyDFQIEWAIVQDQOB-UHFFFAOYSA-N
XLogP6.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.08
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 14-phenyltetradecanoate?
The IUPAC name of methyl 14-phenyltetradecanoate (CID 162820188) is methyl 14-phenyltetradecanoate.
What is the SMILES notation for methyl 14-phenyltetradecanoate?
The canonical SMILES for methyl 14-phenyltetradecanoate is COC(=O)CCCCCCCCCCCCCc1ccccc1.
What is the InChIKey of methyl 14-phenyltetradecanoate?
The InChIKey is DFQIEWAIVQDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-23-21(22)19-15-10-8-6-4-2-3-5-7-9-12-16-20-17-13-11-14-18-20/h11,13-14,17-18H,2-10,12,15-16,19H2,1H3.
What are the key properties of methyl 14-phenyltetradecanoate?
methyl 14-phenyltetradecanoate has a molecular weight of 318.50 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-phenyltetradecanoate is sourced from PubChem (CID 162820188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).