(2,3-dipentylphenyl) pentyl carbonate

C22H36O3 — CID 67178125

IUPAC(2,3-dipentylphenyl) pentyl carbonate
SMILESCCCCCOC(=O)Oc1cccc(CCCCC)c1CCCCC
InChIInChI=1S/C22H36O3/c1-4-7-10-14-19-15-13-17-21(20(19)16-11-8-5-2)25-22(23)24-18-12-9-6-3/h13,15,17H,4-12,14,16,18H2,1-3H3
InChIKeyFNQVHEMBCUHZEC-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.86
Rot. Bonds13

About (2,3-dipentylphenyl) pentyl carbonate

(2,3-dipentylphenyl) pentyl carbonate (PubChem CID 67178125) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2,3-dipentylphenyl) pentyl carbonate.

Molecular Properties

Compound Name(2,3-dipentylphenyl) pentyl carbonate
PubChem CID67178125
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2,3-dipentylphenyl) pentyl carbonate
SMILESCCCCCOC(=O)Oc1cccc(CCCCC)c1CCCCC
InChIInChI=1S/C22H36O3/c1-4-7-10-14-19-15-13-17-21(20(19)16-11-8-5-2)25-22(23)24-18-12-9-6-3/h13,15,17H,4-12,14,16,18H2,1-3H3
InChIKeyFNQVHEMBCUHZEC-UHFFFAOYSA-N
XLogP6.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.86
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-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
bis(2,3-dihexylphenyl) carbonate
CID 67179233
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
butyl (2-decylphenyl) carbonate
CID 67182932
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
hexyl (2-propylphenyl) carbonate
CID 67179757
ethyl (2-heptylphenyl) carbonate
CID 67181360
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215

Frequently Asked Questions

What is the IUPAC name of (2,3-dipentylphenyl) pentyl carbonate?
The IUPAC name of (2,3-dipentylphenyl) pentyl carbonate (CID 67178125) is (2,3-dipentylphenyl) pentyl carbonate.
What is the SMILES notation for (2,3-dipentylphenyl) pentyl carbonate?
The canonical SMILES for (2,3-dipentylphenyl) pentyl carbonate is CCCCCOC(=O)Oc1cccc(CCCCC)c1CCCCC.
What is the InChIKey of (2,3-dipentylphenyl) pentyl carbonate?
The InChIKey is FNQVHEMBCUHZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-7-10-14-19-15-13-17-21(20(19)16-11-8-5-2)25-22(23)24-18-12-9-6-3/h13,15,17H,4-12,14,16,18H2,1-3H3.
What are the key properties of (2,3-dipentylphenyl) pentyl carbonate?
(2,3-dipentylphenyl) pentyl carbonate has a molecular weight of 348.53 g/mol, XLogP of 6.86, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dipentylphenyl) pentyl carbonate is sourced from PubChem (CID 67178125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).