[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate

C17H26O5 — CID 69498454

IUPAC[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCC(OCCCC)c1cccc(OC(=O)O)c1O
InChIInChI=1S/C17H26O5/c1-3-5-7-10-14(21-12-6-4-2)13-9-8-11-15(16(13)18)22-17(19)20/h8-9,11,14,18H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyQLGCGHAZWGJXOZ-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.89
Rot. Bonds10

About [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate

[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 69498454) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
PubChem CID69498454
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate
SMILESCCCCCC(OCCCC)c1cccc(OC(=O)O)c1O
InChIInChI=1S/C17H26O5/c1-3-5-7-10-14(21-12-6-4-2)13-9-8-11-15(16(13)18)22-17(19)20/h8-9,11,14,18H,3-7,10,12H2,1-2H3,(H,19,20)
InChIKeyQLGCGHAZWGJXOZ-UHFFFAOYSA-N
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.89
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-(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
2-[1-(2-hydroxy-3-methoxyphenyl)dodecyl]-6-methoxyphenol
CID 167458062
(3-butyl-2-hydroxyphenyl) hydrogen carbonate
CID 69349391
2-methylprop-2-enoic acid;2-(1-propoxynonyl)phenol
CID 175540588
[3-(8-hexoxyoctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69499033
(2-hydroxy-4-methyl-3-octoxyphenyl) hydrogen carbonate
CID 69498838
1-dodecoxyhexylbenzene
CID 174774790
(2,3-dihydroxyphenyl) octanoate
CID 174963851
[3-(8,8-difluorooctyl)-2-hydroxyphenyl] hydrogen carbonate
CID 69498855
(2-pentylphenyl) hydrogen carbonate
CID 66866102

Frequently Asked Questions

What is the IUPAC name of [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate (CID 69498454) is [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate is CCCCCC(OCCCC)c1cccc(OC(=O)O)c1O.
What is the InChIKey of [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is QLGCGHAZWGJXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-3-5-7-10-14(21-12-6-4-2)13-9-8-11-15(16(13)18)22-17(19)20/h8-9,11,14,18H,3-7,10,12H2,1-2H3,(H,19,20).
What are the key properties of [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate?
[3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 310.39 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-butoxyhexyl)-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 69498454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).