hexadecyl phenyl carbonate

C23H38O3 — CID 6421657

IUPAChexadecyl phenyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)26-22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKeyCWQABBMFNPYHEF-UHFFFAOYSA-N
MW362.55 g/mol
LogP7.68
Rot. Bonds16

About hexadecyl phenyl carbonate

hexadecyl phenyl carbonate (PubChem CID 6421657) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is hexadecyl phenyl carbonate.

Molecular Properties

Compound Namehexadecyl phenyl carbonate
PubChem CID6421657
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Namehexadecyl phenyl carbonate
SMILESCCCCCCCCCCCCCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)26-22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKeyCWQABBMFNPYHEF-UHFFFAOYSA-N
XLogP7.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 57.68
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 hexadecyl phenyl carbonate?
The IUPAC name of hexadecyl phenyl carbonate (CID 6421657) is hexadecyl phenyl carbonate.
What is the SMILES notation for hexadecyl phenyl carbonate?
The canonical SMILES for hexadecyl phenyl carbonate is CCCCCCCCCCCCCCCCOC(=O)Oc1ccccc1.
What is the InChIKey of hexadecyl phenyl carbonate?
The InChIKey is CWQABBMFNPYHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)26-22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3.
What are the key properties of hexadecyl phenyl carbonate?
hexadecyl phenyl carbonate has a molecular weight of 362.55 g/mol, XLogP of 7.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl phenyl carbonate is sourced from PubChem (CID 6421657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).