(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate

C39H70O7 — CID 87859625

IUPAC(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C39H70O7/c1-5-9-13-17-21-25-29-33-35(46-39(41)42)34(40)37(44-31-27-23-19-15-11-7-3)38(45-32-28-24-20-16-12-8-4)36(33)43-30-26-22-18-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyVKVYHSBLKVDQDP-UHFFFAOYSA-N
MW650.98 g/mol
LogP12.57
Rot. Bonds32

About (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate

(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate (PubChem CID 87859625) has the molecular formula C39H70O7 and a molecular weight of 650.98 g/mol. Its IUPAC name is (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
PubChem CID87859625
Molecular FormulaC39H70O7
Molecular Weight650.98 g/mol
Exact Mass650.51
IUPAC Name(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
SMILESCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C39H70O7/c1-5-9-13-17-21-25-29-33-35(46-39(41)42)34(40)37(44-31-27-23-19-15-11-7-3)38(45-32-28-24-20-16-12-8-4)36(33)43-30-26-22-18-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42)
InChIKeyVKVYHSBLKVDQDP-UHFFFAOYSA-N
XLogP12.57
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.98
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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-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
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
[2-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
3,4,5-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
2-hydroxy-3-nonoxy-4-nonyl-5,6-dipentoxybenzoic acid
CID 87860667
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate (CID 87859625) is (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate is CCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCCCC)c(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate?
The InChIKey is VKVYHSBLKVDQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70O7/c1-5-9-13-17-21-25-29-33-35(46-39(41)42)34(40)37(44-31-27-23-19-15-11-7-3)38(45-32-28-24-20-16-12-8-4)36(33)43-30-26-22-18-14-10-6-2/h40H,5-32H2,1-4H3,(H,41,42).
What are the key properties of (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate?
(2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate has a molecular weight of 650.98 g/mol, XLogP of 12.57, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate is sourced from PubChem (CID 87859625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).