[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate

C26H36O3 — CID 67179642

IUPAC[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
SMILESCCCCCc1ccccc1C(CCCCCCCOC(=O)O)c1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-8-15-22-18-12-13-20-25(22)24(23-16-9-7-10-17-23)19-11-5-4-6-14-21-29-26(27)28/h7,9-10,12-13,16-18,20,24H,2-6,8,11,14-15,19,21H2,1H3,(H,27,28)
InChIKeyZXIAJOMCDUCPKD-UHFFFAOYSA-N
MW396.57 g/mol
LogP7.59
Rot. Bonds14

About [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate

[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate (PubChem CID 67179642) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate.

Molecular Properties

Compound Name[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
PubChem CID67179642
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
SMILESCCCCCc1ccccc1C(CCCCCCCOC(=O)O)c1ccccc1
InChIInChI=1S/C26H36O3/c1-2-3-8-15-22-18-12-13-20-25(22)24(23-16-9-7-10-17-23)19-11-5-4-6-14-21-29-26(27)28/h7,9-10,12-13,16-18,20,24H,2-6,8,11,14-15,19,21H2,1H3,(H,27,28)
InChIKeyZXIAJOMCDUCPKD-UHFFFAOYSA-N
XLogP7.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 57.59
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
[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67181073
7-phenyldodecyl hydrogen carbonate
CID 67181032
7-phenylnonyl hydrogen carbonate
CID 67180430
[1-(2-pentylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67178814
2-(1-phenylnonyl)phenol
CID 67177643
1-(2-hexadecylphenyl)heptadecan-1-amine
CID 70401648
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
[2-(1-phenylpentyl)phenyl]methanol
CID 10587076
dihexyl 2-phenylpropanedioate
CID 19931020
heptyl (2S)-2-amino-4-phenylbutanoate
CID 104983534
octyl 2-amino-4-phenylbutanoate
CID 3071082

Frequently Asked Questions

What is the IUPAC name of [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate?
The IUPAC name of [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate (CID 67179642) is [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate.
What is the SMILES notation for [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate?
The canonical SMILES for [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate is CCCCCc1ccccc1C(CCCCCCCOC(=O)O)c1ccccc1.
What is the InChIKey of [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate?
The InChIKey is ZXIAJOMCDUCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O3/c1-2-3-8-15-22-18-12-13-20-25(22)24(23-16-9-7-10-17-23)19-11-5-4-6-14-21-29-26(27)28/h7,9-10,12-13,16-18,20,24H,2-6,8,11,14-15,19,21H2,1H3,(H,27,28).
What are the key properties of [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate?
[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate has a molecular weight of 396.57 g/mol, XLogP of 7.59, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate is sourced from PubChem (CID 67179642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).