[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate

C25H42O6 — CID 69498893

IUPAC[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCCOC(CCCc1cccc(OC(=O)O)c1O)OCCCCCCC
InChIInChI=1S/C25H42O6/c1-3-5-7-9-11-19-29-23(30-20-12-10-8-6-4-2)18-14-16-21-15-13-17-22(24(21)26)31-25(27)28/h13,15,17,23,26H,3-12,14,16,18-20H2,1-2H3,(H,27,28)
InChIKeyUKPQCGCULSXINV-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.07
Rot. Bonds19

About [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498893) has the molecular formula C25H42O6 and a molecular weight of 438.61 g/mol. Its IUPAC name is [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498893
Molecular FormulaC25H42O6
Molecular Weight438.61 g/mol
Exact Mass438.30
IUPAC Name[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCCCOC(CCCc1cccc(OC(=O)O)c1O)OCCCCCCC
InChIInChI=1S/C25H42O6/c1-3-5-7-9-11-19-29-23(30-20-12-10-8-6-4-2)18-14-16-21-15-13-17-22(24(21)26)31-25(27)28/h13,15,17,23,26H,3-12,14,16,18-20H2,1-2H3,(H,27,28)
InChIKeyUKPQCGCULSXINV-UHFFFAOYSA-N
XLogP7.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.07
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-(7,7-dioctoxyheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498438
[3-(10,10-didecoxydecyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498528
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
3-[3,3-di(nonoxy)propyl]benzene-1,2-diol
CID 154435260
[3-(7,7-dibromoheptyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498522
[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
[3-(6-bromohexyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498869

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498893) is [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate is CCCCCCCOC(CCCc1cccc(OC(=O)O)c1O)OCCCCCCC.
What is the InChIKey of [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is UKPQCGCULSXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O6/c1-3-5-7-9-11-19-29-23(30-20-12-10-8-6-4-2)18-14-16-21-15-13-17-22(24(21)26)31-25(27)28/h13,15,17,23,26H,3-12,14,16,18-20H2,1-2H3,(H,27,28).
What are the key properties of [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 438.61 g/mol, XLogP of 7.07, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-diheptoxybutyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).