(4-butylphenyl) 4-phenylbutyl carbonate

C21H26O3 — CID 118690278

IUPAC(4-butylphenyl) 4-phenylbutyl carbonate
SMILESCCCCc1ccc(OC(=O)OCCCCc2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-9-19-13-15-20(16-14-19)24-21(22)23-17-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,13-16H,2-3,7-9,12,17H2,1H3
InChIKeyUOXGLDFMMBBQQA-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.57
Rot. Bonds9

About (4-butylphenyl) 4-phenylbutyl carbonate

(4-butylphenyl) 4-phenylbutyl carbonate (PubChem CID 118690278) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (4-butylphenyl) 4-phenylbutyl carbonate.

Molecular Properties

Compound Name(4-butylphenyl) 4-phenylbutyl carbonate
PubChem CID118690278
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(4-butylphenyl) 4-phenylbutyl carbonate
SMILESCCCCc1ccc(OC(=O)OCCCCc2ccccc2)cc1
InChIInChI=1S/C21H26O3/c1-2-3-9-19-13-15-20(16-14-19)24-21(22)23-17-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,13-16H,2-3,7-9,12,17H2,1H3
InChIKeyUOXGLDFMMBBQQA-UHFFFAOYSA-N
XLogP5.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.57
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

(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(4-decylphenyl) heptyl carbonate
CID 118690290
butyl (4-decylphenyl) carbonate
CID 118690266
heptyl 7-phenylheptyl carbonate
CID 67251382
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
ethyl (4-pentylphenyl) carbonate
CID 118690159
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
ethyl 6-phenylhexyl carbonate
CID 67250774
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
phenyl 3-(3-butoxycarbonyloxyphenyl)propanoate
CID 174801424
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
4-dodecoxycarbonyloxybenzoic acid
CID 54565697

Frequently Asked Questions

What is the IUPAC name of (4-butylphenyl) 4-phenylbutyl carbonate?
The IUPAC name of (4-butylphenyl) 4-phenylbutyl carbonate (CID 118690278) is (4-butylphenyl) 4-phenylbutyl carbonate.
What is the SMILES notation for (4-butylphenyl) 4-phenylbutyl carbonate?
The canonical SMILES for (4-butylphenyl) 4-phenylbutyl carbonate is CCCCc1ccc(OC(=O)OCCCCc2ccccc2)cc1.
What is the InChIKey of (4-butylphenyl) 4-phenylbutyl carbonate?
The InChIKey is UOXGLDFMMBBQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-3-9-19-13-15-20(16-14-19)24-21(22)23-17-8-7-12-18-10-5-4-6-11-18/h4-6,10-11,13-16H,2-3,7-9,12,17H2,1H3.
What are the key properties of (4-butylphenyl) 4-phenylbutyl carbonate?
(4-butylphenyl) 4-phenylbutyl carbonate has a molecular weight of 326.44 g/mol, XLogP of 5.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 4-phenylbutyl carbonate is sourced from PubChem (CID 118690278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).