[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate

C27H38O3 — CID 87300551

IUPAC[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
SMILESCCCCc1c(OC(=O)O)cc(-c2ccccc2CC)c(CCCC)c1CCCC
InChIInChI=1S/C27H38O3/c1-5-9-15-22-23(16-10-6-2)25(21-18-13-12-14-20(21)8-4)19-26(30-27(28)29)24(22)17-11-7-3/h12-14,18-19H,5-11,15-17H2,1-4H3,(H,28,29)
InChIKeyFETIKDOREDTCPF-UHFFFAOYSA-N
MW410.60 g/mol
LogP8.00
Rot. Bonds12

About [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate

[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate (PubChem CID 87300551) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
PubChem CID87300551
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
SMILESCCCCc1c(OC(=O)O)cc(-c2ccccc2CC)c(CCCC)c1CCCC
InChIInChI=1S/C27H38O3/c1-5-9-15-22-23(16-10-6-2)25(21-18-13-12-14-20(21)8-4)19-26(30-27(28)29)24(22)17-11-7-3/h12-14,18-19H,5-11,15-17H2,1-4H3,(H,28,29)
InChIKeyFETIKDOREDTCPF-UHFFFAOYSA-N
XLogP8.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
CID 87299850
[5-(2,3-dimethylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300048
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
[4-butyl-2-ethyl-5-(2-ethylphenyl)-3-phenylphenyl] dihydrogen phosphite
CID 175187514

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate (CID 87300551) is [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate is CCCCc1c(OC(=O)O)cc(-c2ccccc2CC)c(CCCC)c1CCCC.
What is the InChIKey of [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate?
The InChIKey is FETIKDOREDTCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O3/c1-5-9-15-22-23(16-10-6-2)25(21-18-13-12-14-20(21)8-4)19-26(30-27(28)29)24(22)17-11-7-3/h12-14,18-19H,5-11,15-17H2,1-4H3,(H,28,29).
What are the key properties of [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate?
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate has a molecular weight of 410.60 g/mol, XLogP of 8.00, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 87300551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).