6-phenylhexyl (2,3,4-trimethylphenyl) carbonate

C22H28O3 — CID 67258477

IUPAC6-phenylhexyl (2,3,4-trimethylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCCCCCCc2ccccc2)c(C)c1C
InChIInChI=1S/C22H28O3/c1-17-14-15-21(19(3)18(17)2)25-22(23)24-16-10-5-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15H,4-5,7,10-11,16H2,1-3H3
InChIKeyBHUDOWIBWGIDPV-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.93
Rot. Bonds8

About 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate

6-phenylhexyl (2,3,4-trimethylphenyl) carbonate (PubChem CID 67258477) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate.

Molecular Properties

Compound Name6-phenylhexyl (2,3,4-trimethylphenyl) carbonate
PubChem CID67258477
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name6-phenylhexyl (2,3,4-trimethylphenyl) carbonate
SMILESCc1ccc(OC(=O)OCCCCCCc2ccccc2)c(C)c1C
InChIInChI=1S/C22H28O3/c1-17-14-15-21(19(3)18(17)2)25-22(23)24-16-10-5-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15H,4-5,7,10-11,16H2,1-3H3
InChIKeyBHUDOWIBWGIDPV-UHFFFAOYSA-N
XLogP5.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.93
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-dimethylphenyl) 7-phenylheptyl carbonate
CID 67251149
ethyl 6-phenylhexyl carbonate
CID 67250774
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
heptyl 7-phenylheptyl carbonate
CID 67251382
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
(2,3-diphenylphenyl) 9-phenylnonyl carbonate
CID 151009525
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
8-phenyloctyl carbamate
CID 67180735
4-phenylbutyl butanoate
CID 59678642
octyl (2-pentylphenyl) carbonate
CID 67181173

Frequently Asked Questions

What is the IUPAC name of 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate?
The IUPAC name of 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate (CID 67258477) is 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate.
What is the SMILES notation for 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate?
The canonical SMILES for 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate is Cc1ccc(OC(=O)OCCCCCCc2ccccc2)c(C)c1C.
What is the InChIKey of 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate?
The InChIKey is BHUDOWIBWGIDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-17-14-15-21(19(3)18(17)2)25-22(23)24-16-10-5-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15H,4-5,7,10-11,16H2,1-3H3.
What are the key properties of 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate?
6-phenylhexyl (2,3,4-trimethylphenyl) carbonate has a molecular weight of 340.46 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylhexyl (2,3,4-trimethylphenyl) carbonate is sourced from PubChem (CID 67258477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).