(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate

C28H40O3 — CID 67180491

IUPAC(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
SMILESCCCCc1ccc(OC(=O)Oc2ccc(C)c(C)c2C)c(CCCC)c1CCCC
InChIInChI=1S/C28H40O3/c1-7-10-13-23-17-19-27(25(15-12-9-3)24(23)14-11-8-2)31-28(29)30-26-18-16-20(4)21(5)22(26)6/h16-19H,7-15H2,1-6H3
InChIKeyZKUBZLOZMZOQAG-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.22
Rot. Bonds11

About (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate

(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate (PubChem CID 67180491) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate.

Molecular Properties

Compound Name(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
PubChem CID67180491
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
SMILESCCCCc1ccc(OC(=O)Oc2ccc(C)c(C)c2C)c(CCCC)c1CCCC
InChIInChI=1S/C28H40O3/c1-7-10-13-23-17-19-27(25(15-12-9-3)24(23)14-11-8-2)31-28(29)30-26-18-16-20(4)21(5)22(26)6/h16-19H,7-15H2,1-6H3
InChIKeyZKUBZLOZMZOQAG-UHFFFAOYSA-N
XLogP8.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.22
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

(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
bis(2,3-dihexylphenyl) carbonate
CID 67179233
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
1,2,3,4-tetrabutylbenzene
CID 11220391
(2-butylphenyl) (2-methylphenyl) carbonate
CID 19107215
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
tris(2,3,4-tributylphenyl) borate
CID 68718164
(2,3,4-tributylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
CID 151109024
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687

Frequently Asked Questions

What is the IUPAC name of (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate?
The IUPAC name of (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate (CID 67180491) is (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate.
What is the SMILES notation for (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate?
The canonical SMILES for (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate is CCCCc1ccc(OC(=O)Oc2ccc(C)c(C)c2C)c(CCCC)c1CCCC.
What is the InChIKey of (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate?
The InChIKey is ZKUBZLOZMZOQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-7-10-13-23-17-19-27(25(15-12-9-3)24(23)14-11-8-2)31-28(29)30-26-18-16-20(4)21(5)22(26)6/h16-19H,7-15H2,1-6H3.
What are the key properties of (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate?
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate has a molecular weight of 424.63 g/mol, XLogP of 8.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate is sourced from PubChem (CID 67180491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).