(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate

C33H58O6 — CID 87859438

IUPAC(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(CCCCCCCC)c(OCCCCC)c(OCCCCC)c(O)c1OC(=O)O
InChIInChI=1S/C33H58O6/c1-5-9-13-15-17-19-23-27-28(24-20-18-16-14-10-6-2)31(37-25-21-11-7-3)32(38-26-22-12-8-4)29(34)30(27)39-33(35)36/h34H,5-26H2,1-4H3,(H,35,36)
InChIKeySKOWEONVBHGCJA-UHFFFAOYSA-N
MW550.82 g/mol
LogP10.39
Rot. Bonds25

About (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate

(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate (PubChem CID 87859438) has the molecular formula C33H58O6 and a molecular weight of 550.82 g/mol. Its IUPAC name is (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
PubChem CID87859438
Molecular FormulaC33H58O6
Molecular Weight550.82 g/mol
Exact Mass550.42
IUPAC Name(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
SMILESCCCCCCCCc1c(CCCCCCCC)c(OCCCCC)c(OCCCCC)c(O)c1OC(=O)O
InChIInChI=1S/C33H58O6/c1-5-9-13-15-17-19-23-27-28(24-20-18-16-14-10-6-2)31(37-25-21-11-7-3)32(38-26-22-12-8-4)29(34)30(27)39-33(35)36/h34H,5-26H2,1-4H3,(H,35,36)
InChIKeySKOWEONVBHGCJA-UHFFFAOYSA-N
XLogP10.39
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.82
LogP ≤ 510.39
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
(2,3-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-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate (CID 87859438) is (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate is CCCCCCCCc1c(CCCCCCCC)c(OCCCCC)c(OCCCCC)c(O)c1OC(=O)O.
What is the InChIKey of (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate?
The InChIKey is SKOWEONVBHGCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58O6/c1-5-9-13-15-17-19-23-27-28(24-20-18-16-14-10-6-2)31(37-25-21-11-7-3)32(38-26-22-12-8-4)29(34)30(27)39-33(35)36/h34H,5-26H2,1-4H3,(H,35,36).
What are the key properties of (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate?
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate has a molecular weight of 550.82 g/mol, XLogP of 10.39, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate is sourced from PubChem (CID 87859438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).