(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate

C23H38O5 — CID 69498817

IUPAC(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(CCCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C23H38O5/c1-3-5-7-9-11-13-15-19-16-17-20(28-23(25)26)21(24)22(19)27-18-14-12-10-8-6-4-2/h16-17,24H,3-15,18H2,1-2H3,(H,25,26)
InChIKeyYXTCRKFIPZKOCU-UHFFFAOYSA-N
MW394.55 g/mol
LogP7.09
Rot. Bonds16

About (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate

(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate (PubChem CID 69498817) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
PubChem CID69498817
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(CCCCCCCC)ccc(OC(=O)O)c1O
InChIInChI=1S/C23H38O5/c1-3-5-7-9-11-13-15-19-16-17-20(28-23(25)26)21(24)22(19)27-18-14-12-10-8-6-4-2/h16-17,24H,3-15,18H2,1-2H3,(H,25,26)
InChIKeyYXTCRKFIPZKOCU-UHFFFAOYSA-N
XLogP7.09
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.55
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-hydroxy-3-nonoxy-4-octylphenyl) hydrogen carbonate
CID 69498928
(4-heptyl-2-hydroxy-3-nonoxyphenyl) hydrogen carbonate
CID 69498531
(2-hydroxy-3-nonoxy-4-nonylphenyl) hydrogen carbonate
CID 69498412
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
[2-hydroxy-4,5-di(nonyl)-3-pentoxyphenyl] hydrogen carbonate
CID 87860062
(2-hydroxy-3-nonoxy-4,5-dipentylphenyl) hydrogen carbonate
CID 87860600
(2-hydroxy-3,4-dipropoxyphenyl) hydrogen carbonate
CID 69498730
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3,4,5-trihexoxy-2-hydroxyphenyl) hydrogen carbonate
CID 87860301
[2-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860728
4-butyl-3-tridecoxybenzene-1,2-diol
CID 154435321
4-hexyl-3-propoxybenzene-1,2-diol
CID 154435439

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate (CID 69498817) is (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate is CCCCCCCCOc1c(CCCCCCCC)ccc(OC(=O)O)c1O.
What is the InChIKey of (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate?
The InChIKey is YXTCRKFIPZKOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-3-5-7-9-11-13-15-19-16-17-20(28-23(25)26)21(24)22(19)27-18-14-12-10-8-6-4-2/h16-17,24H,3-15,18H2,1-2H3,(H,25,26).
What are the key properties of (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate?
(2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate has a molecular weight of 394.55 g/mol, XLogP of 7.09, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octoxy-4-octylphenyl) hydrogen carbonate is sourced from PubChem (CID 69498817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).