(2,3-dibutylphenyl) 1-phenylpentyl carbonate

C26H36O3 — CID 67178620

IUPAC(2,3-dibutylphenyl) 1-phenylpentyl carbonate
SMILESCCCCc1cccc(OC(=O)OC(CCCC)c2ccccc2)c1CCCC
InChIInChI=1S/C26H36O3/c1-4-7-14-21-17-13-20-25(23(21)18-8-5-2)29-26(27)28-24(19-9-6-3)22-15-11-10-12-16-22/h10-13,15-17,20,24H,4-9,14,18-19H2,1-3H3
InChIKeyQJLJVKDSEWEURG-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.82
Rot. Bonds12

About (2,3-dibutylphenyl) 1-phenylpentyl carbonate

(2,3-dibutylphenyl) 1-phenylpentyl carbonate (PubChem CID 67178620) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2,3-dibutylphenyl) 1-phenylpentyl carbonate.

Molecular Properties

Compound Name(2,3-dibutylphenyl) 1-phenylpentyl carbonate
PubChem CID67178620
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2,3-dibutylphenyl) 1-phenylpentyl carbonate
SMILESCCCCc1cccc(OC(=O)OC(CCCC)c2ccccc2)c1CCCC
InChIInChI=1S/C26H36O3/c1-4-7-14-21-17-13-20-25(23(21)18-8-5-2)29-26(27)28-24(19-9-6-3)22-15-11-10-12-16-22/h10-13,15-17,20,24H,4-9,14,18-19H2,1-3H3
InChIKeyQJLJVKDSEWEURG-UHFFFAOYSA-N
XLogP7.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
(2,3-dimethylphenyl) 1-phenylhexyl carbonate
CID 67183932
(2-pentylphenyl) 1-phenylpropyl carbonate
CID 67179258
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2,3-dibutylphenyl) [2-[2-(2-methylpropyl)phenyl]phenyl] carbonate
CID 69334519
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
bis(1-phenyloctyl) carbonate
CID 67179048
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
(2,3-diheptylphenyl) octyl carbonate
CID 67182532

Frequently Asked Questions

What is the IUPAC name of (2,3-dibutylphenyl) 1-phenylpentyl carbonate?
The IUPAC name of (2,3-dibutylphenyl) 1-phenylpentyl carbonate (CID 67178620) is (2,3-dibutylphenyl) 1-phenylpentyl carbonate.
What is the SMILES notation for (2,3-dibutylphenyl) 1-phenylpentyl carbonate?
The canonical SMILES for (2,3-dibutylphenyl) 1-phenylpentyl carbonate is CCCCc1cccc(OC(=O)OC(CCCC)c2ccccc2)c1CCCC.
What is the InChIKey of (2,3-dibutylphenyl) 1-phenylpentyl carbonate?
The InChIKey is QJLJVKDSEWEURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-7-14-21-17-13-20-25(23(21)18-8-5-2)29-26(27)28-24(19-9-6-3)22-15-11-10-12-16-22/h10-13,15-17,20,24H,4-9,14,18-19H2,1-3H3.
What are the key properties of (2,3-dibutylphenyl) 1-phenylpentyl carbonate?
(2,3-dibutylphenyl) 1-phenylpentyl carbonate has a molecular weight of 396.57 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibutylphenyl) 1-phenylpentyl carbonate is sourced from PubChem (CID 67178620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).