(2,3-dimethylphenyl) 7-phenylheptyl carbonate

C22H28O3 — CID 67251149

IUPAC(2,3-dimethylphenyl) 7-phenylheptyl carbonate
SMILESCc1cccc(OC(=O)OCCCCCCCc2ccccc2)c1C
InChIInChI=1S/C22H28O3/c1-18-12-11-16-21(19(18)2)25-22(23)24-17-10-5-3-4-7-13-20-14-8-6-9-15-20/h6,8-9,11-12,14-16H,3-5,7,10,13,17H2,1-2H3
InChIKeyLUGMVXMMDWOAKA-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.01
Rot. Bonds9

About (2,3-dimethylphenyl) 7-phenylheptyl carbonate

(2,3-dimethylphenyl) 7-phenylheptyl carbonate (PubChem CID 67251149) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 7-phenylheptyl carbonate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 7-phenylheptyl carbonate
PubChem CID67251149
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(2,3-dimethylphenyl) 7-phenylheptyl carbonate
SMILESCc1cccc(OC(=O)OCCCCCCCc2ccccc2)c1C
InChIInChI=1S/C22H28O3/c1-18-12-11-16-21(19(18)2)25-22(23)24-17-10-5-3-4-7-13-20-14-8-6-9-15-20/h6,8-9,11-12,14-16H,3-5,7,10,13,17H2,1-2H3
InChIKeyLUGMVXMMDWOAKA-UHFFFAOYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.01
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

6-phenylhexyl (2,3,4-trimethylphenyl) carbonate
CID 67258477
7-phenylheptyl (2-propylphenyl) carbonate
CID 67251381
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
4-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
ethyl 6-phenylhexyl carbonate
CID 67250774
(2,3-diphenylphenyl) 9-phenylnonyl carbonate
CID 151009525
heptyl 7-phenylheptyl carbonate
CID 67251382
(4-butylphenyl) 4-phenylbutyl carbonate
CID 118690278
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
bis(2,3-dimethylphenyl) carbonate
CID 23435013
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
8-phenyloctyl carbamate
CID 67180735

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 7-phenylheptyl carbonate?
The IUPAC name of (2,3-dimethylphenyl) 7-phenylheptyl carbonate (CID 67251149) is (2,3-dimethylphenyl) 7-phenylheptyl carbonate.
What is the SMILES notation for (2,3-dimethylphenyl) 7-phenylheptyl carbonate?
The canonical SMILES for (2,3-dimethylphenyl) 7-phenylheptyl carbonate is Cc1cccc(OC(=O)OCCCCCCCc2ccccc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 7-phenylheptyl carbonate?
The InChIKey is LUGMVXMMDWOAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-18-12-11-16-21(19(18)2)25-22(23)24-17-10-5-3-4-7-13-20-14-8-6-9-15-20/h6,8-9,11-12,14-16H,3-5,7,10,13,17H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 7-phenylheptyl carbonate?
(2,3-dimethylphenyl) 7-phenylheptyl carbonate has a molecular weight of 340.46 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 7-phenylheptyl carbonate is sourced from PubChem (CID 67251149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).