(2,3-dipentylphenyl) 4-phenylbutyl carbonate

C27H38O3 — CID 67260533

IUPAC(2,3-dipentylphenyl) 4-phenylbutyl carbonate
SMILESCCCCCc1cccc(OC(=O)OCCCCc2ccccc2)c1CCCCC
InChIInChI=1S/C27H38O3/c1-3-5-8-18-24-19-14-21-26(25(24)20-9-6-4-2)30-27(28)29-22-13-12-17-23-15-10-7-11-16-23/h7,10-11,14-16,19,21H,3-6,8-9,12-13,17-18,20,22H2,1-2H3
InChIKeyCBUHDTBOZKJDRO-UHFFFAOYSA-N
MW410.60 g/mol
LogP7.69
Rot. Bonds14

About (2,3-dipentylphenyl) 4-phenylbutyl carbonate

(2,3-dipentylphenyl) 4-phenylbutyl carbonate (PubChem CID 67260533) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is (2,3-dipentylphenyl) 4-phenylbutyl carbonate.

Molecular Properties

Compound Name(2,3-dipentylphenyl) 4-phenylbutyl carbonate
PubChem CID67260533
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name(2,3-dipentylphenyl) 4-phenylbutyl carbonate
SMILESCCCCCc1cccc(OC(=O)OCCCCc2ccccc2)c1CCCCC
InChIInChI=1S/C27H38O3/c1-3-5-8-18-24-19-14-21-26(25(24)20-9-6-4-2)30-27(28)29-22-13-12-17-23-15-10-7-11-16-23/h7,10-11,14-16,19,21H,3-6,8-9,12-13,17-18,20,22H2,1-2H3
InChIKeyCBUHDTBOZKJDRO-UHFFFAOYSA-N
XLogP7.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.69
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) pentyl carbonate
CID 67178125
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
octyl (2-pentylphenyl) carbonate
CID 67181173
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
heptyl 7-phenylheptyl carbonate
CID 67251382
(2,3-dimethylphenyl) 7-phenylheptyl carbonate
CID 67251149

Frequently Asked Questions

What is the IUPAC name of (2,3-dipentylphenyl) 4-phenylbutyl carbonate?
The IUPAC name of (2,3-dipentylphenyl) 4-phenylbutyl carbonate (CID 67260533) is (2,3-dipentylphenyl) 4-phenylbutyl carbonate.
What is the SMILES notation for (2,3-dipentylphenyl) 4-phenylbutyl carbonate?
The canonical SMILES for (2,3-dipentylphenyl) 4-phenylbutyl carbonate is CCCCCc1cccc(OC(=O)OCCCCc2ccccc2)c1CCCCC.
What is the InChIKey of (2,3-dipentylphenyl) 4-phenylbutyl carbonate?
The InChIKey is CBUHDTBOZKJDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-3-5-8-18-24-19-14-21-26(25(24)20-9-6-4-2)30-27(28)29-22-13-12-17-23-15-10-7-11-16-23/h7,10-11,14-16,19,21H,3-6,8-9,12-13,17-18,20,22H2,1-2H3.
What are the key properties of (2,3-dipentylphenyl) 4-phenylbutyl carbonate?
(2,3-dipentylphenyl) 4-phenylbutyl carbonate has a molecular weight of 410.60 g/mol, XLogP of 7.69, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dipentylphenyl) 4-phenylbutyl carbonate is sourced from PubChem (CID 67260533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).