bis(2,3-dihexylphenyl) carbonate

C37H58O3 — CID 67179233

IUPACbis(2,3-dihexylphenyl) carbonate
SMILESCCCCCCc1cccc(OC(=O)Oc2cccc(CCCCCC)c2CCCCCC)c1CCCCCC
InChIInChI=1S/C37H58O3/c1-5-9-13-17-23-31-25-21-29-35(33(31)27-19-15-11-7-3)39-37(38)40-36-30-22-26-32(24-18-14-10-6-2)34(36)28-20-16-12-8-4/h21-22,25-26,29-30H,5-20,23-24,27-28H2,1-4H3
InChIKeyDDRABPVIORICHN-UHFFFAOYSA-N
MW550.87 g/mol
LogP11.76
Rot. Bonds22

About bis(2,3-dihexylphenyl) carbonate

bis(2,3-dihexylphenyl) carbonate (PubChem CID 67179233) has the molecular formula C37H58O3 and a molecular weight of 550.87 g/mol. Its IUPAC name is bis(2,3-dihexylphenyl) carbonate.

Molecular Properties

Compound Namebis(2,3-dihexylphenyl) carbonate
PubChem CID67179233
Molecular FormulaC37H58O3
Molecular Weight550.87 g/mol
Exact Mass550.44
IUPAC Namebis(2,3-dihexylphenyl) carbonate
SMILESCCCCCCc1cccc(OC(=O)Oc2cccc(CCCCCC)c2CCCCCC)c1CCCCCC
InChIInChI=1S/C37H58O3/c1-5-9-13-17-23-31-25-21-29-35(33(31)27-19-15-11-7-3)39-37(38)40-36-30-22-26-32(24-18-14-10-6-2)34(36)28-20-16-12-8-4/h21-22,25-26,29-30H,5-20,23-24,27-28H2,1-4H3
InChIKeyDDRABPVIORICHN-UHFFFAOYSA-N
XLogP11.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 511.76
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) pentyl carbonate
CID 67178125
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-ethylphenyl) (2-heptylphenyl) carbonate
CID 67179908
(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2-methylphenyl) (2-octylphenyl) carbonate
CID 67181635
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
ethyl (2-heptylphenyl) carbonate
CID 67181360
(2,3-diheptylphenoxy)-dihydroxy-sulfanylidene-λ5-phosphane
CID 141318891

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihexylphenyl) carbonate?
The IUPAC name of bis(2,3-dihexylphenyl) carbonate (CID 67179233) is bis(2,3-dihexylphenyl) carbonate.
What is the SMILES notation for bis(2,3-dihexylphenyl) carbonate?
The canonical SMILES for bis(2,3-dihexylphenyl) carbonate is CCCCCCc1cccc(OC(=O)Oc2cccc(CCCCCC)c2CCCCCC)c1CCCCCC.
What is the InChIKey of bis(2,3-dihexylphenyl) carbonate?
The InChIKey is DDRABPVIORICHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O3/c1-5-9-13-17-23-31-25-21-29-35(33(31)27-19-15-11-7-3)39-37(38)40-36-30-22-26-32(24-18-14-10-6-2)34(36)28-20-16-12-8-4/h21-22,25-26,29-30H,5-20,23-24,27-28H2,1-4H3.
What are the key properties of bis(2,3-dihexylphenyl) carbonate?
bis(2,3-dihexylphenyl) carbonate has a molecular weight of 550.87 g/mol, XLogP of 11.76, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihexylphenyl) carbonate is sourced from PubChem (CID 67179233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).