(2-butylphenyl) 1-phenyloctyl carbonate

C25H34O3 — CID 67182433

IUPAC(2-butylphenyl) 1-phenyloctyl carbonate
SMILESCCCCCCCC(OC(=O)Oc1ccccc1CCCC)c1ccccc1
InChIInChI=1S/C25H34O3/c1-3-5-7-8-12-19-23(22-16-10-9-11-17-22)27-25(26)28-24-20-14-13-18-21(24)15-6-4-2/h9-11,13-14,16-18,20,23H,3-8,12,15,19H2,1-2H3
InChIKeyZIMIOMARISXWFP-UHFFFAOYSA-N
MW382.54 g/mol
LogP7.65
Rot. Bonds12

About (2-butylphenyl) 1-phenyloctyl carbonate

(2-butylphenyl) 1-phenyloctyl carbonate (PubChem CID 67182433) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is (2-butylphenyl) 1-phenyloctyl carbonate.

Molecular Properties

Compound Name(2-butylphenyl) 1-phenyloctyl carbonate
PubChem CID67182433
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name(2-butylphenyl) 1-phenyloctyl carbonate
SMILESCCCCCCCC(OC(=O)Oc1ccccc1CCCC)c1ccccc1
InChIInChI=1S/C25H34O3/c1-3-5-7-8-12-19-23(22-16-10-9-11-17-22)27-25(26)28-24-20-14-13-18-21(24)15-6-4-2/h9-11,13-14,16-18,20,23H,3-8,12,15,19H2,1-2H3
InChIKeyZIMIOMARISXWFP-UHFFFAOYSA-N
XLogP7.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 57.65
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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Related Compounds

(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2-pentylphenyl) 1-phenylpropyl carbonate
CID 67179258
(2,3-dibutylphenyl) 1-phenylpentyl carbonate
CID 67178620
(2,3-dimethylphenyl) 1-phenylhexyl carbonate
CID 67183932
bis(1-phenyloctyl) carbonate
CID 67179048
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
1-phenyloctyl propyl carbonate
CID 67180869
(2-butylphenyl) hexyl carbonate
CID 67178148
(2-butylphenyl) heptanoate
CID 174752074
ethyl (2-heptylphenyl) carbonate
CID 67181360

Frequently Asked Questions

What is the IUPAC name of (2-butylphenyl) 1-phenyloctyl carbonate?
The IUPAC name of (2-butylphenyl) 1-phenyloctyl carbonate (CID 67182433) is (2-butylphenyl) 1-phenyloctyl carbonate.
What is the SMILES notation for (2-butylphenyl) 1-phenyloctyl carbonate?
The canonical SMILES for (2-butylphenyl) 1-phenyloctyl carbonate is CCCCCCCC(OC(=O)Oc1ccccc1CCCC)c1ccccc1.
What is the InChIKey of (2-butylphenyl) 1-phenyloctyl carbonate?
The InChIKey is ZIMIOMARISXWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-3-5-7-8-12-19-23(22-16-10-9-11-17-22)27-25(26)28-24-20-14-13-18-21(24)15-6-4-2/h9-11,13-14,16-18,20,23H,3-8,12,15,19H2,1-2H3.
What are the key properties of (2-butylphenyl) 1-phenyloctyl carbonate?
(2-butylphenyl) 1-phenyloctyl carbonate has a molecular weight of 382.54 g/mol, XLogP of 7.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylphenyl) 1-phenyloctyl carbonate is sourced from PubChem (CID 67182433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).