(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate

C21H34O5 — CID 87860357

IUPAC(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
SMILESCCCCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O
InChIInChI=1S/C21H34O5/c1-5-9-10-14-25-19-17(13-8-4)15(11-6-2)16(12-7-3)18(22)20(19)26-21(23)24/h22H,5-14H2,1-4H3,(H,23,24)
InChIKeyBNOPVHBTJYEGHW-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.88
Rot. Bonds12

About (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate

(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate (PubChem CID 87860357) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
PubChem CID87860357
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate
SMILESCCCCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O
InChIInChI=1S/C21H34O5/c1-5-9-10-14-25-19-17(13-8-4)15(11-6-2)16(12-7-3)18(22)20(19)26-21(23)24/h22H,5-14H2,1-4H3,(H,23,24)
InChIKeyBNOPVHBTJYEGHW-UHFFFAOYSA-N
XLogP5.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.88
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'}

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Related Compounds

[2-butoxy-6-hydroxy-3,4,5-tri(nonyl)phenyl] hydrogen carbonate
CID 87860766
(2-butoxy-3,4,5-tributyl-6-hydroxyphenyl) hydrogen carbonate
CID 87859329
(2-hydroxy-6-propoxy-3,4,5-tripropylphenyl) hydrogen carbonate
CID 87859536
(2-hydroxy-5,6-dioctyl-3,4-dipentoxyphenyl) hydrogen carbonate
CID 87859438
[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
(2,3-diethoxy-6-hydroxy-4,5-dioctylphenyl) hydrogen carbonate
CID 87860048
(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-hydroxy-6-methyl-3,4,5-tri(nonoxy)phenyl] hydrogen carbonate
CID 87859293

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The IUPAC name of (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate (CID 87860357) is (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate.
What is the SMILES notation for (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The canonical SMILES for (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate is CCCCCOc1c(CCC)c(CCC)c(CCC)c(O)c1OC(=O)O.
What is the InChIKey of (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
The InChIKey is BNOPVHBTJYEGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-5-9-10-14-25-19-17(13-8-4)15(11-6-2)16(12-7-3)18(22)20(19)26-21(23)24/h22H,5-14H2,1-4H3,(H,23,24).
What are the key properties of (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate?
(2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate has a molecular weight of 366.50 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-pentoxy-3,4,5-tripropylphenyl) hydrogen carbonate is sourced from PubChem (CID 87860357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).