[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate

C30H52O6 — CID 69498438

IUPAC[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCCCOC(CCCCCCc1cccc(OC(=O)O)c1O)OCCCCCCCC
InChIInChI=1S/C30H52O6/c1-3-5-7-9-13-17-24-34-28(35-25-18-14-10-8-6-4-2)23-16-12-11-15-20-26-21-19-22-27(29(26)31)36-30(32)33/h19,21-22,28,31H,3-18,20,23-25H2,1-2H3,(H,32,33)
InChIKeyFHMMJFKUVNKXNR-UHFFFAOYSA-N
MW508.74 g/mol
LogP9.02
Rot. Bonds24

About [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498438) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498438
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCCCOC(CCCCCCc1cccc(OC(=O)O)c1O)OCCCCCCCC
InChIInChI=1S/C30H52O6/c1-3-5-7-9-13-17-24-34-28(35-25-18-14-10-8-6-4-2)23-16-12-11-15-20-26-21-19-22-27(29(26)31)36-30(32)33/h19,21-22,28,31H,3-18,20,23-25H2,1-2H3,(H,32,33)
InChIKeyFHMMJFKUVNKXNR-UHFFFAOYSA-N
XLogP9.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498893
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
3-(8,8-dipropoxyoctyl)benzene-1,2-diol
CID 154435636
[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498454
(2-hydroxy-3-pentadecylphenyl) (2S)-2,5-diamino-5-oxopentanoate
CID 67095736
[3-(10-fluorodecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498409

Frequently Asked Questions

What is the IUPAC name of [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498438) is [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate is CCCCCCCCOC(CCCCCCc1cccc(OC(=O)O)c1O)OCCCCCCCC.
What is the InChIKey of [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is FHMMJFKUVNKXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6/c1-3-5-7-9-13-17-24-34-28(35-25-18-14-10-8-6-4-2)23-16-12-11-15-20-26-21-19-22-27(29(26)31)36-30(32)33/h19,21-22,28,31H,3-18,20,23-25H2,1-2H3,(H,32,33).
What are the key properties of [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 508.74 g/mol, XLogP of 9.02, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).