(2,3-dipentylphenyl) 1-phenylnonyl carbonate

C32H48O3 — CID 67179108

IUPAC(2,3-dipentylphenyl) 1-phenylnonyl carbonate
SMILESCCCCCCCCC(OC(=O)Oc1cccc(CCCCC)c1CCCCC)c1ccccc1
InChIInChI=1S/C32H48O3/c1-4-7-10-11-12-18-25-30(28-21-16-13-17-22-28)34-32(33)35-31-26-19-23-27(20-14-8-5-2)29(31)24-15-9-6-3/h13,16-17,19,21-23,26,30H,4-12,14-15,18,20,24-25H2,1-3H3
InChIKeyIKJLNFYNGZRAMJ-UHFFFAOYSA-N
MW480.73 g/mol
LogP10.16
Rot. Bonds18

About (2,3-dipentylphenyl) 1-phenylnonyl carbonate

(2,3-dipentylphenyl) 1-phenylnonyl carbonate (PubChem CID 67179108) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is (2,3-dipentylphenyl) 1-phenylnonyl carbonate.

Molecular Properties

Compound Name(2,3-dipentylphenyl) 1-phenylnonyl carbonate
PubChem CID67179108
Molecular FormulaC32H48O3
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name(2,3-dipentylphenyl) 1-phenylnonyl carbonate
SMILESCCCCCCCCC(OC(=O)Oc1cccc(CCCCC)c1CCCCC)c1ccccc1
InChIInChI=1S/C32H48O3/c1-4-7-10-11-12-18-25-30(28-21-16-13-17-22-28)34-32(33)35-31-26-19-23-27(20-14-8-5-2)29(31)24-15-9-6-3/h13,16-17,19,21-23,26,30H,4-12,14-15,18,20,24-25H2,1-3H3
InChIKeyIKJLNFYNGZRAMJ-UHFFFAOYSA-N
XLogP10.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 510.16
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-dibutylphenyl) 1-phenylpentyl carbonate
CID 67178620
(2-butylphenyl) 1-phenyloctyl carbonate
CID 67182433
bis(2,3-dihexylphenyl) carbonate
CID 67179233
(2,3-dimethylphenyl) 1-phenylhexyl carbonate
CID 67183932
(2-pentylphenyl) 1-phenylpropyl carbonate
CID 67179258
bis(1-phenyloctyl) carbonate
CID 67179048
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
butyl (2,3-diheptylphenyl) carbonate
CID 67178660
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533

Frequently Asked Questions

What is the IUPAC name of (2,3-dipentylphenyl) 1-phenylnonyl carbonate?
The IUPAC name of (2,3-dipentylphenyl) 1-phenylnonyl carbonate (CID 67179108) is (2,3-dipentylphenyl) 1-phenylnonyl carbonate.
What is the SMILES notation for (2,3-dipentylphenyl) 1-phenylnonyl carbonate?
The canonical SMILES for (2,3-dipentylphenyl) 1-phenylnonyl carbonate is CCCCCCCCC(OC(=O)Oc1cccc(CCCCC)c1CCCCC)c1ccccc1.
What is the InChIKey of (2,3-dipentylphenyl) 1-phenylnonyl carbonate?
The InChIKey is IKJLNFYNGZRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O3/c1-4-7-10-11-12-18-25-30(28-21-16-13-17-22-28)34-32(33)35-31-26-19-23-27(20-14-8-5-2)29(31)24-15-9-6-3/h13,16-17,19,21-23,26,30H,4-12,14-15,18,20,24-25H2,1-3H3.
What are the key properties of (2,3-dipentylphenyl) 1-phenylnonyl carbonate?
(2,3-dipentylphenyl) 1-phenylnonyl carbonate has a molecular weight of 480.73 g/mol, XLogP of 10.16, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dipentylphenyl) 1-phenylnonyl carbonate is sourced from PubChem (CID 67179108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).