butyl phenyl carbonate

C11H14O3 — CID 564930

IUPACbutyl phenyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C11H14O3/c1-2-3-9-13-11(12)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyCMIUEWSUNAYXCG-UHFFFAOYSA-N
MW194.23 g/mol
LogP3.00
Rot. Bonds4

About butyl phenyl carbonate

butyl phenyl carbonate (PubChem CID 564930) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is butyl phenyl carbonate.

Molecular Properties

Compound Namebutyl phenyl carbonate
PubChem CID564930
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namebutyl phenyl carbonate
SMILESCCCCOC(=O)Oc1ccccc1
InChIInChI=1S/C11H14O3/c1-2-3-9-13-11(12)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
InChIKeyCMIUEWSUNAYXCG-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 53.00
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 butyl phenyl carbonate?
The IUPAC name of butyl phenyl carbonate (CID 564930) is butyl phenyl carbonate.
What is the SMILES notation for butyl phenyl carbonate?
The canonical SMILES for butyl phenyl carbonate is CCCCOC(=O)Oc1ccccc1.
What is the InChIKey of butyl phenyl carbonate?
The InChIKey is CMIUEWSUNAYXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-9-13-11(12)14-10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3.
What are the key properties of butyl phenyl carbonate?
butyl phenyl carbonate has a molecular weight of 194.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl phenyl carbonate is sourced from PubChem (CID 564930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).