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

C29H42O3 — CID 67179264

IUPAC[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
SMILESCCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCC
InChIInChI=1S/C29H42O3/c1-5-9-11-17-25-26(24-19-13-16-22(14-7-3)23(24)15-8-4)20-21-28(32-29(30)31)27(25)18-12-10-6-2/h13,16,19-21H,5-12,14-15,17-18H2,1-4H3,(H,30,31)
InChIKeyJCHRBYTZHUQALP-UHFFFAOYSA-N
MW438.65 g/mol
LogP8.78
Rot. Bonds14

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

[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate (PubChem CID 67179264) has the molecular formula C29H42O3 and a molecular weight of 438.65 g/mol. Its IUPAC name is [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
PubChem CID67179264
Molecular FormulaC29H42O3
Molecular Weight438.65 g/mol
Exact Mass438.31
IUPAC Name[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
SMILESCCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCC
InChIInChI=1S/C29H42O3/c1-5-9-11-17-25-26(24-19-13-16-22(14-7-3)23(24)15-8-4)20-21-28(32-29(30)31)27(25)18-12-10-6-2/h13,16,19-21H,5-12,14-15,17-18H2,1-4H3,(H,30,31)
InChIKeyJCHRBYTZHUQALP-UHFFFAOYSA-N
XLogP8.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 58.78
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-dihexylphenyl] hydrogen carbonate
CID 67178799
[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
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301
[5-(2,3-dibutylphenyl)-2,3,4-trimethylphenyl] hydrogen carbonate
CID 87300139
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
methyl 2-(3-carboxyoxy-2-dodecylphenyl)benzoate
CID 150947943

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate?
The IUPAC name of [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate (CID 67179264) is [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate.
What is the SMILES notation for [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate?
The canonical SMILES for [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate is CCCCCc1c(OC(=O)O)ccc(-c2cccc(CCC)c2CCC)c1CCCCC.
What is the InChIKey of [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate?
The InChIKey is JCHRBYTZHUQALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3/c1-5-9-11-17-25-26(24-19-13-16-22(14-7-3)23(24)15-8-4)20-21-28(32-29(30)31)27(25)18-12-10-6-2/h13,16,19-21H,5-12,14-15,17-18H2,1-4H3,(H,30,31).
What are the key properties of [4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate?
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate has a molecular weight of 438.65 g/mol, XLogP of 8.78, 14 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-dipentylphenyl] hydrogen carbonate is sourced from PubChem (CID 67179264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).