[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate

C26H36O3 — CID 67181073

IUPAC[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
SMILESCCc1cccc(C(CCCCCCCCOC(=O)O)c2ccccc2)c1CC
InChIInChI=1S/C26H36O3/c1-3-21-17-14-19-25(23(21)4-2)24(22-15-10-9-11-16-22)18-12-7-5-6-8-13-20-29-26(27)28/h9-11,14-17,19,24H,3-8,12-13,18,20H2,1-2H3,(H,27,28)
InChIKeyIGOPXQRGVCKNGX-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.37
Rot. Bonds13

About [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate

[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate (PubChem CID 67181073) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate.

Molecular Properties

Compound Name[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
PubChem CID67181073
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
SMILESCCc1cccc(C(CCCCCCCCOC(=O)O)c2ccccc2)c1CC
InChIInChI=1S/C26H36O3/c1-3-21-17-14-19-25(23(21)4-2)24(22-15-10-9-11-16-22)18-12-7-5-6-8-13-20-29-26(27)28/h9-11,14-17,19,24H,3-8,12-13,18,20H2,1-2H3,(H,27,28)
InChIKeyIGOPXQRGVCKNGX-UHFFFAOYSA-N
XLogP7.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate
CID 67183468
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
7-phenylnonyl hydrogen carbonate
CID 67180430
7-phenyldodecyl hydrogen carbonate
CID 67181032
bis[5-(4-ethylphenyl)-5-phenylpentyl] carbonate
CID 67180932
1-(2,3-diethylphenyl)tetradecan-1-amine
CID 22761428
1-(2,3-diethylphenyl)dodecan-1-amine;hydrate
CID 173447961
1-(2,3-diethylphenyl)octadecan-1-amine;hydrochloride
CID 173450501
1-(2,3-diethylphenyl)octan-1-amine;hydrochloride
CID 173450788
bis[4-(4-ethylphenyl)-4-phenylbutyl] carbonate
CID 67183181
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
2-(1-phenylnonyl)phenol
CID 67177643

Frequently Asked Questions

What is the IUPAC name of [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate?
The IUPAC name of [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate (CID 67181073) is [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate.
What is the SMILES notation for [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate?
The canonical SMILES for [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate is CCc1cccc(C(CCCCCCCCOC(=O)O)c2ccccc2)c1CC.
What is the InChIKey of [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate?
The InChIKey is IGOPXQRGVCKNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-3-21-17-14-19-25(23(21)4-2)24(22-15-10-9-11-16-22)18-12-7-5-6-8-13-20-29-26(27)28/h9-11,14-17,19,24H,3-8,12-13,18,20H2,1-2H3,(H,27,28).
What are the key properties of [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate?
[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate has a molecular weight of 396.57 g/mol, XLogP of 7.37, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate is sourced from PubChem (CID 67181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).