[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate

C32H48O3 — CID 67179146

IUPAC[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCc1c(OC(=O)O)ccc(-c2ccccc2CCCCC)c1CCCCCCC
InChIInChI=1S/C32H48O3/c1-4-7-10-12-15-22-28-29(27-21-18-17-20-26(27)19-14-9-6-3)24-25-31(35-32(33)34)30(28)23-16-13-11-8-5-2/h17-18,20-21,24-25H,4-16,19,22-23H2,1-3H3,(H,33,34)
InChIKeyLERXBNZBVLQNRY-UHFFFAOYSA-N
MW480.73 g/mol
LogP10.17
Rot. Bonds18

About [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate

[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate (PubChem CID 67179146) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
PubChem CID67179146
Molecular FormulaC32H48O3
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
SMILESCCCCCCCc1c(OC(=O)O)ccc(-c2ccccc2CCCCC)c1CCCCCCC
InChIInChI=1S/C32H48O3/c1-4-7-10-12-15-22-28-29(27-21-18-17-20-26(27)19-14-9-6-3)24-25-31(35-32(33)34)30(28)23-16-13-11-8-5-2/h17-18,20-21,24-25H,4-16,19,22-23H2,1-3H3,(H,33,34)
InChIKeyLERXBNZBVLQNRY-UHFFFAOYSA-N
XLogP10.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 510.17
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-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
[2,3-dibutyl-4-(2,3-dipropylphenyl)phenyl] hydrogen carbonate
CID 67179302
[2,3,4-triethyl-5-(2-hexylphenyl)phenyl] hydrogen carbonate
CID 87299850
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
[5-(2-butylphenyl)-2,3,4-tripropylphenyl] hydrogen carbonate
CID 87300386
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
[4-(2-methylphenyl)-2,3-dipropylphenyl] hydrogen carbonate
CID 67180798
[2,3,4-tributyl-5-(2-ethylphenyl)phenyl] hydrogen carbonate
CID 87300551
[3-(2-methylphenyl)-2-pentylphenyl] hydrogen carbonate
CID 67181301

Frequently Asked Questions

What is the IUPAC name of [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate?
The IUPAC name of [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate (CID 67179146) is [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate is CCCCCCCc1c(OC(=O)O)ccc(-c2ccccc2CCCCC)c1CCCCCCC.
What is the InChIKey of [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate?
The InChIKey is LERXBNZBVLQNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O3/c1-4-7-10-12-15-22-28-29(27-21-18-17-20-26(27)19-14-9-6-3)24-25-31(35-32(33)34)30(28)23-16-13-11-8-5-2/h17-18,20-21,24-25H,4-16,19,22-23H2,1-3H3,(H,33,34).
What are the key properties of [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate?
[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate has a molecular weight of 480.73 g/mol, XLogP of 10.17, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 67179146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).