pentadecyl phenyl carbonate

C22H36O3 — CID 6421663

IUPACpentadecyl phenyl carbonate
SMILESCCCCCCCCCCCCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23)25-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKeyZDMORWSPXCSTKG-UHFFFAOYSA-N
MW348.53 g/mol
LogP7.29
Rot. Bonds15

About pentadecyl phenyl carbonate

pentadecyl phenyl carbonate (PubChem CID 6421663) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is pentadecyl phenyl carbonate.

Molecular Properties

Compound Namepentadecyl phenyl carbonate
PubChem CID6421663
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Namepentadecyl phenyl carbonate
SMILESCCCCCCCCCCCCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23)25-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3
InChIKeyZDMORWSPXCSTKG-UHFFFAOYSA-N
XLogP7.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentadecyl phenyl carbonate?
The IUPAC name of pentadecyl phenyl carbonate (CID 6421663) is pentadecyl phenyl carbonate.
What is the SMILES notation for pentadecyl phenyl carbonate?
The canonical SMILES for pentadecyl phenyl carbonate is CCCCCCCCCCCCCCCOC(=O)Oc1ccccc1.
What is the InChIKey of pentadecyl phenyl carbonate?
The InChIKey is ZDMORWSPXCSTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23)25-21-18-15-14-16-19-21/h14-16,18-19H,2-13,17,20H2,1H3.
What are the key properties of pentadecyl phenyl carbonate?
pentadecyl phenyl carbonate has a molecular weight of 348.53 g/mol, XLogP of 7.29, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl phenyl carbonate is sourced from PubChem (CID 6421663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).