[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate

C16H23NO3 — CID 90425040

IUPAC[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ncccc1CCCCC1CCCCC1
InChIInChI=1S/C16H23NO3/c18-16(19)20-15-14(11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h6,11-13H,1-5,7-10H2,(H,18,19)
InChIKeyKNTIHESWAHAYFS-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.43
Rot. Bonds6

About [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate

[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate (PubChem CID 90425040) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate
PubChem CID90425040
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate
SMILESO=C(O)Oc1ncccc1CCCCC1CCCCC1
InChIInChI=1S/C16H23NO3/c18-16(19)20-15-14(11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h6,11-13H,1-5,7-10H2,(H,18,19)
InChIKeyKNTIHESWAHAYFS-UHFFFAOYSA-N
XLogP4.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-cyclohexylbutyl)benzoyl]oxyacetic acid
CID 141194857
1-[2-(4-cyclohexylbutyl)phenyl]ethanone
CID 102374896
[3-[(Z)-non-3-enyl]-2-pyridinyl] hydrogen carbonate
CID 90424699
3-(2-cyclohexylethyl)-2-[3-(2-cyclohexylethyl)-2-pyridinyl]pyridine
CID 102306108
1-(3-cyclohexylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111947640
[2-(cyclohexylmethoxy)-3-pyridinyl]methanol
CID 62383389
3-cyclohexyl-1-(2-methoxy-3-pyridinyl)propan-1-one
CID 114192802
[3-(3-aminopropyl)-2-pyridinyl] acetate
CID 174988941
[2-(cyclopentylmethoxy)-3-pyridinyl]methanol
CID 66323302
2-[2-[4-(4-methylcyclohexyl)butyl]phenoxy]acetic acid
CID 142228600
1-(7-cyclopentylheptoxy)-2-octylbenzene
CID 173313687
[3-[4-[[5-butyl-3-(cyclohexylmethyl)-1,2,4-triazol-1-yl]methyl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 67751134

Frequently Asked Questions

What is the IUPAC name of [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate?
The IUPAC name of [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate (CID 90425040) is [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate.
What is the SMILES notation for [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate?
The canonical SMILES for [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate is O=C(O)Oc1ncccc1CCCCC1CCCCC1.
What is the InChIKey of [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate?
The InChIKey is KNTIHESWAHAYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-16(19)20-15-14(11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h6,11-13H,1-5,7-10H2,(H,18,19).
What are the key properties of [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate?
[3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate has a molecular weight of 277.36 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-cyclohexylbutyl)-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 90425040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).