[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate

C41H74O6 — CID 87860541

IUPAC[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(O)c1OC(=O)O
InChIInChI=1S/C41H74O6/c1-5-9-13-17-21-23-27-31-35-36(32-28-24-22-18-14-10-6-2)39(45-33-29-25-19-15-11-7-3)40(37(42)38(35)47-41(43)44)46-34-30-26-20-16-12-8-4/h42H,5-34H2,1-4H3,(H,43,44)
InChIKeyXXUDHTOGJHSBDL-UHFFFAOYSA-N
MW663.04 g/mol
LogP13.51
Rot. Bonds33

About [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate

[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate (PubChem CID 87860541) has the molecular formula C41H74O6 and a molecular weight of 663.04 g/mol. Its IUPAC name is [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
PubChem CID87860541
Molecular FormulaC41H74O6
Molecular Weight663.04 g/mol
Exact Mass662.55
IUPAC Name[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
SMILESCCCCCCCCCc1c(CCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(O)c1OC(=O)O
InChIInChI=1S/C41H74O6/c1-5-9-13-17-21-23-27-31-35-36(32-28-24-22-18-14-10-6-2)39(45-33-29-25-19-15-11-7-3)40(37(42)38(35)47-41(43)44)46-34-30-26-20-16-12-8-4/h42H,5-34H2,1-4H3,(H,43,44)
InChIKeyXXUDHTOGJHSBDL-UHFFFAOYSA-N
XLogP13.51
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.04
LogP ≤ 513.51
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-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
(2,3-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-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
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
4,5-dihexoxy-2,3-dihydroxy-6-nonylbenzoic acid
CID 87859542

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate?
The IUPAC name of [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate (CID 87860541) is [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate.
What is the SMILES notation for [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate?
The canonical SMILES for [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate is CCCCCCCCCc1c(CCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c(O)c1OC(=O)O.
What is the InChIKey of [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate?
The InChIKey is XXUDHTOGJHSBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74O6/c1-5-9-13-17-21-23-27-31-35-36(32-28-24-22-18-14-10-6-2)39(45-33-29-25-19-15-11-7-3)40(37(42)38(35)47-41(43)44)46-34-30-26-20-16-12-8-4/h42H,5-34H2,1-4H3,(H,43,44).
What are the key properties of [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate?
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate has a molecular weight of 663.04 g/mol, XLogP of 13.51, 33 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate is sourced from PubChem (CID 87860541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).