[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate

C31H46O3 — CID 67178799

IUPAC[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
SMILESCCCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCCC
InChIInChI=1S/C31H46O3/c1-5-9-11-13-19-27-28(26-21-15-18-24(16-7-3)25(26)17-8-4)22-23-30(34-31(32)33)29(27)20-14-12-10-6-2/h15,18,21-23H,5-14,16-17,19-20H2,1-4H3,(H,32,33)
InChIKeyGQPVDVIRTBGQHY-UHFFFAOYSA-N
MW466.71 g/mol
LogP9.56
Rot. Bonds16

About [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate

[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate (PubChem CID 67178799) has the molecular formula C31H46O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
PubChem CID67178799
Molecular FormulaC31H46O3
Molecular Weight466.71 g/mol
Exact Mass466.34
IUPAC Name[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
SMILESCCCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCCC
InChIInChI=1S/C31H46O3/c1-5-9-11-13-19-27-28(26-21-15-18-24(16-7-3)25(26)17-8-4)22-23-30(34-31(32)33)29(27)20-14-12-10-6-2/h15,18,21-23H,5-14,16-17,19-20H2,1-4H3,(H,32,33)
InChIKeyGQPVDVIRTBGQHY-UHFFFAOYSA-N
XLogP9.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.71
LogP ≤ 59.56
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

[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate?
The IUPAC name of [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate (CID 67178799) is [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate.
What is the SMILES notation for [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate?
The canonical SMILES for [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate is CCCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCCC.
What is the InChIKey of [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate?
The InChIKey is GQPVDVIRTBGQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O3/c1-5-9-11-13-19-27-28(26-21-15-18-24(16-7-3)25(26)17-8-4)22-23-30(34-31(32)33)29(27)20-14-12-10-6-2/h15,18,21-23H,5-14,16-17,19-20H2,1-4H3,(H,32,33).
What are the key properties of [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate?
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate has a molecular weight of 466.71 g/mol, XLogP of 9.56, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate is sourced from PubChem (CID 67178799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).