7-phenylheptyl (2-propylphenyl) carbonate

C23H30O3 — CID 67251381

IUPAC7-phenylheptyl (2-propylphenyl) carbonate
SMILESCCCc1ccccc1OC(=O)OCCCCCCCc1ccccc1
InChIInChI=1S/C23H30O3/c1-2-13-21-17-10-11-18-22(21)26-23(24)25-19-12-5-3-4-7-14-20-15-8-6-9-16-20/h6,8-11,15-18H,2-5,7,12-14,19H2,1H3
InChIKeyWADGWDSRHRPVKU-UHFFFAOYSA-N
MW354.49 g/mol
LogP6.35
Rot. Bonds11

About 7-phenylheptyl (2-propylphenyl) carbonate

7-phenylheptyl (2-propylphenyl) carbonate (PubChem CID 67251381) has the molecular formula C23H30O3 and a molecular weight of 354.49 g/mol. Its IUPAC name is 7-phenylheptyl (2-propylphenyl) carbonate.

Molecular Properties

Compound Name7-phenylheptyl (2-propylphenyl) carbonate
PubChem CID67251381
Molecular FormulaC23H30O3
Molecular Weight354.49 g/mol
Exact Mass354.22
IUPAC Name7-phenylheptyl (2-propylphenyl) carbonate
SMILESCCCc1ccccc1OC(=O)OCCCCCCCc1ccccc1
InChIInChI=1S/C23H30O3/c1-2-13-21-17-10-11-18-22(21)26-23(24)25-19-12-5-3-4-7-14-20-15-8-6-9-16-20/h6,8-11,15-18H,2-5,7,12-14,19H2,1H3
InChIKeyWADGWDSRHRPVKU-UHFFFAOYSA-N
XLogP6.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 56.35
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-phenylbutyl (2-propylphenyl) carbonate
CID 67258124
hexyl (2-propylphenyl) carbonate
CID 67179757
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) 2-phenylethyl carbonate
CID 118690309
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
heptyl 7-phenylheptyl carbonate
CID 67251382
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(2,3-dimethylphenyl) 7-phenylheptyl carbonate
CID 67251149
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
bis(2-propylphenyl) carbonate
CID 66781525

Frequently Asked Questions

What is the IUPAC name of 7-phenylheptyl (2-propylphenyl) carbonate?
The IUPAC name of 7-phenylheptyl (2-propylphenyl) carbonate (CID 67251381) is 7-phenylheptyl (2-propylphenyl) carbonate.
What is the SMILES notation for 7-phenylheptyl (2-propylphenyl) carbonate?
The canonical SMILES for 7-phenylheptyl (2-propylphenyl) carbonate is CCCc1ccccc1OC(=O)OCCCCCCCc1ccccc1.
What is the InChIKey of 7-phenylheptyl (2-propylphenyl) carbonate?
The InChIKey is WADGWDSRHRPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3/c1-2-13-21-17-10-11-18-22(21)26-23(24)25-19-12-5-3-4-7-14-20-15-8-6-9-16-20/h6,8-11,15-18H,2-5,7,12-14,19H2,1H3.
What are the key properties of 7-phenylheptyl (2-propylphenyl) carbonate?
7-phenylheptyl (2-propylphenyl) carbonate has a molecular weight of 354.49 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenylheptyl (2-propylphenyl) carbonate is sourced from PubChem (CID 67251381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).