(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate

C25H42O6 — CID 87860372

IUPAC(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
SMILESCCCCCCc1c(CCCCCC)c(OCCC)c(OCCC)c(O)c1OC(=O)O
InChIInChI=1S/C25H42O6/c1-5-9-11-13-15-19-20(16-14-12-10-6-2)23(29-17-7-3)24(30-18-8-4)21(26)22(19)31-25(27)28/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyUUWFDMDXKOLCQD-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.27
Rot. Bonds17

About (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate

(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate (PubChem CID 87860372) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
PubChem CID87860372
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
SMILESCCCCCCc1c(CCCCCC)c(OCCC)c(OCCC)c(O)c1OC(=O)O
InChIInChI=1S/C25H42O6/c1-5-9-11-13-15-19-20(16-14-12-10-6-2)23(29-17-7-3)24(30-18-8-4)21(26)22(19)31-25(27)28/h26H,5-18H2,1-4H3,(H,27,28)
InChIKeyUUWFDMDXKOLCQD-UHFFFAOYSA-N
XLogP7.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
CID 87860834
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87860337
(2-hydroxy-6-nonyl-3,4,5-trioctoxyphenyl) hydrogen carbonate
CID 87860771
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357

Frequently Asked Questions

What is the IUPAC name of (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate?
The IUPAC name of (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate (CID 87860372) is (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate is CCCCCCc1c(CCCCCC)c(OCCC)c(OCCC)c(O)c1OC(=O)O.
What is the InChIKey of (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate?
The InChIKey is UUWFDMDXKOLCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-5-9-11-13-15-19-20(16-14-12-10-6-2)23(29-17-7-3)24(30-18-8-4)21(26)22(19)31-25(27)28/h26H,5-18H2,1-4H3,(H,27,28).
What are the key properties of (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate?
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate has a molecular weight of 438.61 g/mol, XLogP of 7.27, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87860372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).