(2,3-dimethylphenyl) 1-phenylhexyl carbonate

C21H26O3 — CID 67183932

IUPAC(2,3-dimethylphenyl) 1-phenylhexyl carbonate
SMILESCCCCCC(OC(=O)Oc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C21H26O3/c1-4-5-7-14-20(18-12-8-6-9-13-18)24-21(22)23-19-15-10-11-16(2)17(19)3/h6,8-13,15,20H,4-5,7,14H2,1-3H3
InChIKeyKNVBRRGVTNXFRZ-UHFFFAOYSA-N
MW326.44 g/mol
LogP6.14
Rot. Bonds7

About (2,3-dimethylphenyl) 1-phenylhexyl carbonate

(2,3-dimethylphenyl) 1-phenylhexyl carbonate (PubChem CID 67183932) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 1-phenylhexyl carbonate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 1-phenylhexyl carbonate
PubChem CID67183932
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2,3-dimethylphenyl) 1-phenylhexyl carbonate
SMILESCCCCCC(OC(=O)Oc1cccc(C)c1C)c1ccccc1
InChIInChI=1S/C21H26O3/c1-4-5-7-14-20(18-12-8-6-9-13-18)24-21(22)23-19-15-10-11-16(2)17(19)3/h6,8-13,15,20H,4-5,7,14H2,1-3H3
InChIKeyKNVBRRGVTNXFRZ-UHFFFAOYSA-N
XLogP6.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 56.14
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-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2,3-dibutylphenyl) 1-phenylpentyl carbonate
CID 67178620
bis(1-phenyloctyl) carbonate
CID 67179048
1-phenyloctyl propyl carbonate
CID 67180869
(2-pentylphenyl) 1-phenylpropyl carbonate
CID 67179258
1-phenylhexyl benzoate
CID 57263824
bis(2,3-dimethylphenyl) carbonate
CID 23435013
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
1-phenylpentyl 2-octyldecanoate
CID 129279318
(2,3-dimethylphenyl) (2-propylphenyl) carbonate
CID 67179085
1-phenylpentyl 2-hexyloctanoate
CID 129279315

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 1-phenylhexyl carbonate?
The IUPAC name of (2,3-dimethylphenyl) 1-phenylhexyl carbonate (CID 67183932) is (2,3-dimethylphenyl) 1-phenylhexyl carbonate.
What is the SMILES notation for (2,3-dimethylphenyl) 1-phenylhexyl carbonate?
The canonical SMILES for (2,3-dimethylphenyl) 1-phenylhexyl carbonate is CCCCCC(OC(=O)Oc1cccc(C)c1C)c1ccccc1.
What is the InChIKey of (2,3-dimethylphenyl) 1-phenylhexyl carbonate?
The InChIKey is KNVBRRGVTNXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-5-7-14-20(18-12-8-6-9-13-18)24-21(22)23-19-15-10-11-16(2)17(19)3/h6,8-13,15,20H,4-5,7,14H2,1-3H3.
What are the key properties of (2,3-dimethylphenyl) 1-phenylhexyl carbonate?
(2,3-dimethylphenyl) 1-phenylhexyl carbonate has a molecular weight of 326.44 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 1-phenylhexyl carbonate is sourced from PubChem (CID 67183932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).