(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate

C19H31NO3 — CID 13371161

IUPAC(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
SMILESCC(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C19H31NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h15-17,22H,4-8,10-11,13-14H2,1-3H3
InChIKeyXNBPBUAKXFCLSF-UHFFFAOYSA-N
MW321.46 g/mol
LogP2.59
Rot. Bonds3

About (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate

(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate (PubChem CID 13371161) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
PubChem CID13371161
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate
SMILESCC(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1
InChIInChI=1S/C19H31NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h15-17,22H,4-8,10-11,13-14H2,1-3H3
InChIKeyXNBPBUAKXFCLSF-UHFFFAOYSA-N
XLogP2.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate?
The IUPAC name of (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate (CID 13371161) is (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate.
What is the SMILES notation for (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate?
The canonical SMILES for (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate is CC(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCCC1.
What is the InChIKey of (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate?
The InChIKey is XNBPBUAKXFCLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-15(2)9-12-19(22,16-7-5-4-6-8-16)18(21)23-17-10-13-20(3)14-11-17/h15-17,22H,4-8,10-11,13-14H2,1-3H3.
What are the key properties of (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate?
(1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate has a molecular weight of 321.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) 2-cyclohexyl-2-hydroxy-5-methylhex-3-ynoate is sourced from PubChem (CID 13371161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).