(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate

C23H38O3 — CID 67178892

IUPAC(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
SMILESCCCCCCCc1c(CC)ccc(OC(=O)O)c1CCCCCCC
InChIInChI=1S/C23H38O3/c1-4-7-9-11-13-15-20-19(6-3)17-18-22(26-23(24)25)21(20)16-14-12-10-8-5-2/h17-18H,4-16H2,1-3H3,(H,24,25)
InChIKeyNOFXKGKASBYVHG-UHFFFAOYSA-N
MW362.55 g/mol
LogP7.33
Rot. Bonds14

About (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate

(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate (PubChem CID 67178892) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
PubChem CID67178892
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
SMILESCCCCCCCc1c(CC)ccc(OC(=O)O)c1CCCCCCC
InChIInChI=1S/C23H38O3/c1-4-7-9-11-13-15-20-19(6-3)17-18-22(26-23(24)25)21(20)16-14-12-10-8-5-2/h17-18H,4-16H2,1-3H3,(H,24,25)
InChIKeyNOFXKGKASBYVHG-UHFFFAOYSA-N
XLogP7.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 57.33
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

[2,3-diheptyl-4-(2-pentylphenyl)phenyl] hydrogen carbonate
CID 67179146
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
[4-(2,3-dipropylphenyl)-2,3-dihexylphenyl] hydrogen carbonate
CID 67178799
(2,3-diethyl-4-propylphenyl) hydrogen carbonate
CID 67181517
[4-(2,3-dipropylphenyl)-2,3-dipentylphenyl] hydrogen carbonate
CID 67179264
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499
(4-butyl-3-ethyl-2-hydroxyphenyl) hydrogen carbonate
CID 69498884
[2-hexyl-3-(2-propylphenyl)phenyl] hydrogen carbonate
CID 67181691
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate?
The IUPAC name of (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate (CID 67178892) is (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate.
What is the SMILES notation for (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate?
The canonical SMILES for (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate is CCCCCCCc1c(CC)ccc(OC(=O)O)c1CCCCCCC.
What is the InChIKey of (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate?
The InChIKey is NOFXKGKASBYVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-7-9-11-13-15-20-19(6-3)17-18-22(26-23(24)25)21(20)16-14-12-10-8-5-2/h17-18H,4-16H2,1-3H3,(H,24,25).
What are the key properties of (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate?
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate has a molecular weight of 362.55 g/mol, XLogP of 7.33, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,3-diheptylphenyl) hydrogen carbonate is sourced from PubChem (CID 67178892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).