[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate

C21H34O5 — CID 69499033

IUPAC[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCOCCCCCCCCc1cccc(OC(=O)O)c1O
InChIInChI=1S/C21H34O5/c1-2-3-4-10-16-25-17-11-8-6-5-7-9-13-18-14-12-15-19(20(18)22)26-21(23)24/h12,14-15,22H,2-11,13,16-17H2,1H3,(H,23,24)
InChIKeyWYPREUWDNSFMNM-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.93
Rot. Bonds15

About [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69499033) has the molecular formula C21H34O5 and a molecular weight of 366.50 g/mol. Its IUPAC name is [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69499033
Molecular FormulaC21H34O5
Molecular Weight366.50 g/mol
Exact Mass366.24
IUPAC Name[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCOCCCCCCCCc1cccc(OC(=O)O)c1O
InChIInChI=1S/C21H34O5/c1-2-3-4-10-16-25-17-11-8-6-5-7-9-13-18-14-12-15-19(20(18)22)26-21(23)24/h12,14-15,22H,2-11,13,16-17H2,1H3,(H,23,24)
InChIKeyWYPREUWDNSFMNM-UHFFFAOYSA-N
XLogP5.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.93
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

(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(3-butyl-2-nonylphenyl) hydrogen carbonate
CID 67180940
(2-butyl-3-heptylphenyl) hydrogen carbonate
CID 67182591

Frequently Asked Questions

What is the IUPAC name of [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69499033) is [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate is CCCCCCOCCCCCCCCc1cccc(OC(=O)O)c1O.
What is the InChIKey of [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is WYPREUWDNSFMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O5/c1-2-3-4-10-16-25-17-11-8-6-5-7-9-13-18-14-12-15-19(20(18)22)26-21(23)24/h12,14-15,22H,2-11,13,16-17H2,1H3,(H,23,24).
What are the key properties of [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 366.50 g/mol, XLogP of 5.93, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69499033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).