[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate

C29H42O3 — CID 67183468

IUPAC[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate
SMILESCCCCCc1cccc(C(CCCCCOC(=O)O)c2ccccc2)c1CCCCC
InChIInChI=1S/C29H42O3/c1-3-5-9-16-25-19-15-22-28(26(25)20-10-6-4-2)27(24-17-11-7-12-18-24)21-13-8-14-23-32-29(30)31/h7,11-12,15,17-19,22,27H,3-6,8-10,13-14,16,20-21,23H2,1-2H3,(H,30,31)
InChIKeyWMCMRXMHURWSOF-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.54
Rot. Bonds16

About [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate

[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate (PubChem CID 67183468) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate.

Molecular Properties

Compound Name[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate
PubChem CID67183468
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate
SMILESCCCCCc1cccc(C(CCCCCOC(=O)O)c2ccccc2)c1CCCCC
InChIInChI=1S/C29H42O3/c1-3-5-9-16-25-19-15-22-28(26(25)20-10-6-4-2)27(24-17-11-7-12-18-24)21-13-8-14-23-32-29(30)31/h7,11-12,15,17-19,22,27H,3-6,8-10,13-14,16,20-21,23H2,1-2H3,(H,30,31)
InChIKeyWMCMRXMHURWSOF-UHFFFAOYSA-N
XLogP8.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.54
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

[8-(2-pentylphenyl)-8-phenyloctyl] hydrogen carbonate
CID 67179642
[9-(2,3-diethylphenyl)-9-phenylnonyl] hydrogen carbonate
CID 67181073
7-phenyldodecyl hydrogen carbonate
CID 67181032
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
(2,3-dipentylphenyl) 1-phenylnonyl carbonate
CID 67179108
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
7-phenylnonyl hydrogen carbonate
CID 67180430
2-(1-phenylnonyl)phenol
CID 67177643
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
carbonic acid;methyl 2-(1-phenylhexadecyl)benzoate
CID 174362485
(2,3-dipentylphenyl) 4-phenylbutyl carbonate
CID 67260533
dihexyl 2-phenylpropanedioate
CID 19931020

Frequently Asked Questions

What is the IUPAC name of [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate?
The IUPAC name of [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate (CID 67183468) is [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate.
What is the SMILES notation for [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate?
The canonical SMILES for [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate is CCCCCc1cccc(C(CCCCCOC(=O)O)c2ccccc2)c1CCCCC.
What is the InChIKey of [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate?
The InChIKey is WMCMRXMHURWSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-3-5-9-16-25-19-15-22-28(26(25)20-10-6-4-2)27(24-17-11-7-12-18-24)21-13-8-14-23-32-29(30)31/h7,11-12,15,17-19,22,27H,3-6,8-10,13-14,16,20-21,23H2,1-2H3,(H,30,31).
What are the key properties of [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate?
[6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate has a molecular weight of 438.65 g/mol, XLogP of 8.54, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,3-dipentylphenyl)-6-phenylhexyl] hydrogen carbonate is sourced from PubChem (CID 67183468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).