bis[4-(cyclohexylmethyl)phenyl] carbonate

C27H34O3 — CID 141347280

IUPACbis[4-(cyclohexylmethyl)phenyl] carbonate
SMILESO=C(Oc1ccc(CC2CCCCC2)cc1)Oc1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C27H34O3/c28-27(29-25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)30-26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h11-18,21-22H,1-10,19-20H2
InChIKeyKTOHMTQUJIPJEU-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.51
Rot. Bonds6

About bis[4-(cyclohexylmethyl)phenyl] carbonate

bis[4-(cyclohexylmethyl)phenyl] carbonate (PubChem CID 141347280) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is bis[4-(cyclohexylmethyl)phenyl] carbonate.

Molecular Properties

Compound Namebis[4-(cyclohexylmethyl)phenyl] carbonate
PubChem CID141347280
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Namebis[4-(cyclohexylmethyl)phenyl] carbonate
SMILESO=C(Oc1ccc(CC2CCCCC2)cc1)Oc1ccc(CC2CCCCC2)cc1
InChIInChI=1S/C27H34O3/c28-27(29-25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)30-26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h11-18,21-22H,1-10,19-20H2
InChIKeyKTOHMTQUJIPJEU-UHFFFAOYSA-N
XLogP7.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(cyclohexylmethyl)phenyl] carbonate?
The IUPAC name of bis[4-(cyclohexylmethyl)phenyl] carbonate (CID 141347280) is bis[4-(cyclohexylmethyl)phenyl] carbonate.
What is the SMILES notation for bis[4-(cyclohexylmethyl)phenyl] carbonate?
The canonical SMILES for bis[4-(cyclohexylmethyl)phenyl] carbonate is O=C(Oc1ccc(CC2CCCCC2)cc1)Oc1ccc(CC2CCCCC2)cc1.
What is the InChIKey of bis[4-(cyclohexylmethyl)phenyl] carbonate?
The InChIKey is KTOHMTQUJIPJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c28-27(29-25-15-11-23(12-16-25)19-21-7-3-1-4-8-21)30-26-17-13-24(14-18-26)20-22-9-5-2-6-10-22/h11-18,21-22H,1-10,19-20H2.
What are the key properties of bis[4-(cyclohexylmethyl)phenyl] carbonate?
bis[4-(cyclohexylmethyl)phenyl] carbonate has a molecular weight of 406.57 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(cyclohexylmethyl)phenyl] carbonate is sourced from PubChem (CID 141347280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).