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

C38H68O5 — CID 87860766

IUPAC[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCCc1c(O)c(OC(=O)O)c(OCCCC)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C38H68O5/c1-5-9-13-16-19-22-25-28-32-33(29-26-23-20-17-14-10-6-2)35(39)37(43-38(40)41)36(42-31-12-8-4)34(32)30-27-24-21-18-15-11-7-3/h39H,5-31H2,1-4H3,(H,40,41)
InChIKeyREOAQLDPHLMJTD-UHFFFAOYSA-N
MW604.96 g/mol
LogP12.51
Rot. Bonds29

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

[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate (PubChem CID 87860766) has the molecular formula C38H68O5 and a molecular weight of 604.96 g/mol. Its IUPAC name is [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
PubChem CID87860766
Molecular FormulaC38H68O5
Molecular Weight604.96 g/mol
Exact Mass604.51
IUPAC Name[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
SMILESCCCCCCCCCc1c(O)c(OC(=O)O)c(OCCCC)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C38H68O5/c1-5-9-13-16-19-22-25-28-32-33(29-26-23-20-17-14-10-6-2)35(39)37(43-38(40)41)36(42-31-12-8-4)34(32)30-27-24-21-18-15-11-7-3/h39H,5-31H2,1-4H3,(H,40,41)
InChIKeyREOAQLDPHLMJTD-UHFFFAOYSA-N
XLogP12.51
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 512.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87860357
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
[2-hydroxy-5,6-di(nonyl)-3,4-dioctoxyphenyl] hydrogen carbonate
CID 87860541
(2,3-dihexyl-6-hydroxy-4,5-dipropoxyphenyl) hydrogen carbonate
CID 87860372
(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-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
(3,4-diheptyl-2-hydroxy-5,6-diiodophenyl) hydrogen carbonate
CID 87859597

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate?
The IUPAC name of [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate (CID 87860766) is [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate.
What is the SMILES notation for [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate?
The canonical SMILES for [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate is CCCCCCCCCc1c(O)c(OC(=O)O)c(OCCCC)c(CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate?
The InChIKey is REOAQLDPHLMJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H68O5/c1-5-9-13-16-19-22-25-28-32-33(29-26-23-20-17-14-10-6-2)35(39)37(43-38(40)41)36(42-31-12-8-4)34(32)30-27-24-21-18-15-11-7-3/h39H,5-31H2,1-4H3,(H,40,41).
What are the key properties of [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate?
[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate has a molecular weight of 604.96 g/mol, XLogP of 12.51, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate is sourced from PubChem (CID 87860766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).