[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate

C40H72O7 — CID 87860337

IUPAC[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C40H72O7/c1-5-9-13-17-20-23-27-31-44-37-34(30-26-16-12-8-4)36(47-40(42)43)35(41)38(45-32-28-24-21-18-14-10-6-2)39(37)46-33-29-25-22-19-15-11-7-3/h41H,5-33H2,1-4H3,(H,42,43)
InChIKeyNGAYEULZWADMLO-UHFFFAOYSA-N
MW665.01 g/mol
LogP12.96
Rot. Bonds33

About [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate

[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (PubChem CID 87860337) has the molecular formula C40H72O7 and a molecular weight of 665.01 g/mol. Its IUPAC name is [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
PubChem CID87860337
Molecular FormulaC40H72O7
Molecular Weight665.01 g/mol
Exact Mass664.53
IUPAC Name[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
SMILESCCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC
InChIInChI=1S/C40H72O7/c1-5-9-13-17-20-23-27-31-44-37-34(30-26-16-12-8-4)36(47-40(42)43)35(41)38(45-32-28-24-21-18-14-10-6-2)39(37)46-33-29-25-22-19-15-11-7-3/h41H,5-33H2,1-4H3,(H,42,43)
InChIKeyNGAYEULZWADMLO-UHFFFAOYSA-N
XLogP12.96
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.01
LogP ≤ 512.96
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-hydroxy-3,4,5-trioctoxy-6-octylphenyl) hydrogen carbonate
CID 87859625
(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-tri(nonoxy)-6-pentylbenzene-1,2-diol
CID 154435391
3,4,5-triheptoxy-6-hexylbenzene-1,2-diol
CID 154435459
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-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The IUPAC name of [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate (CID 87860337) is [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The canonical SMILES for [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is CCCCCCCCCOc1c(O)c(OC(=O)O)c(CCCCCC)c(OCCCCCCCCC)c1OCCCCCCCCC.
What is the InChIKey of [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
The InChIKey is NGAYEULZWADMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O7/c1-5-9-13-17-20-23-27-31-44-37-34(30-26-16-12-8-4)36(47-40(42)43)35(41)38(45-32-28-24-21-18-14-10-6-2)39(37)46-33-29-25-22-19-15-11-7-3/h41H,5-33H2,1-4H3,(H,42,43).
What are the key properties of [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate?
[2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate has a molecular weight of 665.01 g/mol, XLogP of 12.96, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexyl-6-hydroxy-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate is sourced from PubChem (CID 87860337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).