[4-(4-nonylphenyl)phenyl] hydrogen carbonate

C22H28O3 — CID 67830948

IUPAC[4-(4-nonylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCCc1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)25-22(23)24/h10-17H,2-9H2,1H3,(H,23,24)
InChIKeyZTLKNXNBAFTRMJ-UHFFFAOYSA-N
MW340.46 g/mol
LogP6.70
Rot. Bonds10

About [4-(4-nonylphenyl)phenyl] hydrogen carbonate

[4-(4-nonylphenyl)phenyl] hydrogen carbonate (PubChem CID 67830948) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is [4-(4-nonylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(4-nonylphenyl)phenyl] hydrogen carbonate
PubChem CID67830948
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name[4-(4-nonylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCCc1ccc(-c2ccc(OC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)25-22(23)24/h10-17H,2-9H2,1H3,(H,23,24)
InChIKeyZTLKNXNBAFTRMJ-UHFFFAOYSA-N
XLogP6.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515
(4-decylphenyl) acetate
CID 57064765
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
(4-decylphenyl) methyl carbonate
CID 118690238
(4-hexadecylphenyl) dodecanoate
CID 70230954
methyl (4-octylphenyl) carbonate
CID 118690298
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [4-(4-nonylphenyl)phenyl] hydrogen carbonate (CID 67830948) is [4-(4-nonylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [4-(4-nonylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [4-(4-nonylphenyl)phenyl] hydrogen carbonate is CCCCCCCCCc1ccc(-c2ccc(OC(=O)O)cc2)cc1.
What is the InChIKey of [4-(4-nonylphenyl)phenyl] hydrogen carbonate?
The InChIKey is ZTLKNXNBAFTRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)20-14-16-21(17-15-20)25-22(23)24/h10-17H,2-9H2,1H3,(H,23,24).
What are the key properties of [4-(4-nonylphenyl)phenyl] hydrogen carbonate?
[4-(4-nonylphenyl)phenyl] hydrogen carbonate has a molecular weight of 340.46 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 67830948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).