(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate

C31H54O6 — CID 87860834

IUPAC(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCC
InChIInChI=1S/C31H54O6/c1-5-9-13-15-17-19-23-35-29-26(22-12-8-4)25(21-11-7-3)28(37-31(33)34)27(32)30(29)36-24-20-18-16-14-10-6-2/h32H,5-24H2,1-4H3,(H,33,34)
InChIKeyJGAPUVURDZRGNT-UHFFFAOYSA-N
MW522.77 g/mol
LogP9.61
Rot. Bonds23

About (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate

(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate (PubChem CID 87860834) has the molecular formula C31H54O6 and a molecular weight of 522.77 g/mol. Its IUPAC name is (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
PubChem CID87860834
Molecular FormulaC31H54O6
Molecular Weight522.77 g/mol
Exact Mass522.39
IUPAC Name(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCC
InChIInChI=1S/C31H54O6/c1-5-9-13-15-17-19-23-35-29-26(22-12-8-4)25(21-11-7-3)28(37-31(33)34)27(32)30(29)36-24-20-18-16-14-10-6-2/h32H,5-24H2,1-4H3,(H,33,34)
InChIKeyJGAPUVURDZRGNT-UHFFFAOYSA-N
XLogP9.61
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 59.61
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-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
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(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-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
3,4-dibutyl-5,6-diheptoxybenzene-1,2-diol
CID 154435286
3,4-dibutyl-2-hexoxy-5,6-dihydroxybenzoic acid
CID 87859140

Frequently Asked Questions

What is the IUPAC name of (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate?
The IUPAC name of (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate (CID 87860834) is (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate is CCCCCCCCOc1c(O)c(OC(=O)O)c(CCCC)c(CCCC)c1OCCCCCCCC.
What is the InChIKey of (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate?
The InChIKey is JGAPUVURDZRGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O6/c1-5-9-13-15-17-19-23-35-29-26(22-12-8-4)25(21-11-7-3)28(37-31(33)34)27(32)30(29)36-24-20-18-16-14-10-6-2/h32H,5-24H2,1-4H3,(H,33,34).
What are the key properties of (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate?
(2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate has a molecular weight of 522.77 g/mol, XLogP of 9.61, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibutyl-6-hydroxy-4,5-dioctoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87860834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).