(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

C16H30NO2+ — CID 7319652

IUPAC(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[C@@](O)(/C=C/C2(O)CCCCC2)[C@H](C)C[NH+]1C
InChIInChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14-,16+/m1/s1
InChIKeyHAKHECCJGGYZQK-ZVFOQEMXSA-O
MW268.42 g/mol
LogP0.91
Rot. Bonds2

About (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol

(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (PubChem CID 7319652) has the molecular formula C16H30NO2+ and a molecular weight of 268.42 g/mol. Its IUPAC name is (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
PubChem CID7319652
Molecular FormulaC16H30NO2+
Molecular Weight268.42 g/mol
Exact Mass268.23
IUPAC Name(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol
SMILESC[C@@H]1C[C@@](O)(/C=C/C2(O)CCCCC2)[C@H](C)C[NH+]1C
InChIInChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14-,16+/m1/s1
InChIKeyHAKHECCJGGYZQK-ZVFOQEMXSA-O
XLogP0.91
TPSA44.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-4-ol
CID 7319653
(2S,4S,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 7320316
4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,1,2,5-tetramethylpiperidin-1-ium-4-ol
CID 5294148
1-[(E)-prop-1-enyl]cycloundecan-1-ol
CID 134894684
1-[(E)-3-methylbut-1-enyl]cyclohexan-1-ol
CID 15445552
1-[(E)-3-chloroprop-1-enyl]cyclohexan-1-ol
CID 23339585
1-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexan-1-ol
CID 77114651
1,1-dimethylcyclobutane;1,1-dimethylcyclohexane;1,1-dimethylcyclopentane;1,1-dimethylcyclopropane;1,1,2-trimethylcyclopropane
CID 158329208
1-cyclohexyl-2-methylcyclohexan-1-ol
CID 43809284
1-hydroxycyclooctane-1-carbaldehyde
CID 130025311
1-[(E)-dodec-1-enyl]cyclohexan-1-ol
CID 14571858
2-methylcyclopropane-1,1-diol
CID 68932442

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol (CID 7319652) is (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is C[C@@H]1C[C@@](O)(/C=C/C2(O)CCCCC2)[C@H](C)C[NH+]1C.
What is the InChIKey of (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
The InChIKey is HAKHECCJGGYZQK-ZVFOQEMXSA-O. The full InChI is InChI=1S/C16H29NO2/c1-13-12-17(3)14(2)11-16(13,19)10-9-15(18)7-5-4-6-8-15/h9-10,13-14,18-19H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14-,16+/m1/s1.
What are the key properties of (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol?
(2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol has a molecular weight of 268.42 g/mol, XLogP of 0.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R)-4-[(E)-2-(1-hydroxycyclohexyl)ethenyl]-1,2,5-trimethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7319652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).