methyl 13-phenyltridecanoate

C20H32O2 — CID 19792507

IUPACmethyl 13-phenyltridecanoate
SMILESCOC(=O)CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C20H32O2/c1-22-20(21)18-14-9-7-5-3-2-4-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17H,2-9,11,14-15,18H2,1H3
InChIKeyJWVDZXNFGDETQE-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.69
Rot. Bonds13

About methyl 13-phenyltridecanoate

methyl 13-phenyltridecanoate (PubChem CID 19792507) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is methyl 13-phenyltridecanoate.

Molecular Properties

Compound Namemethyl 13-phenyltridecanoate
PubChem CID19792507
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namemethyl 13-phenyltridecanoate
SMILESCOC(=O)CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C20H32O2/c1-22-20(21)18-14-9-7-5-3-2-4-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17H,2-9,11,14-15,18H2,1H3
InChIKeyJWVDZXNFGDETQE-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.69
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 13-phenyltridecanoate?
The IUPAC name of methyl 13-phenyltridecanoate (CID 19792507) is methyl 13-phenyltridecanoate.
What is the SMILES notation for methyl 13-phenyltridecanoate?
The canonical SMILES for methyl 13-phenyltridecanoate is COC(=O)CCCCCCCCCCCCc1ccccc1.
What is the InChIKey of methyl 13-phenyltridecanoate?
The InChIKey is JWVDZXNFGDETQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-22-20(21)18-14-9-7-5-3-2-4-6-8-11-15-19-16-12-10-13-17-19/h10,12-13,16-17H,2-9,11,14-15,18H2,1H3.
What are the key properties of methyl 13-phenyltridecanoate?
methyl 13-phenyltridecanoate has a molecular weight of 304.47 g/mol, XLogP of 5.69, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-phenyltridecanoate is sourced from PubChem (CID 19792507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).