2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol

C16H31NO — CID 56990867

IUPAC2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCO
InChIInChI=1S/C16H31NO/c1-3-5-6-7-8-11-17-12-9-16(10-13-18)15(4-2)14-17/h4,15-16,18H,2-3,5-14H2,1H3/t15-,16-/m0/s1
InChIKeyNVYJDNRWHWNUCO-HOTGVXAUSA-N
MW253.43 g/mol
LogP3.46
Rot. Bonds9

About 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol

2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol (PubChem CID 56990867) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol
PubChem CID56990867
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol
SMILESC=C[C@H]1CN(CCCCCCC)CC[C@H]1CCO
InChIInChI=1S/C16H31NO/c1-3-5-6-7-8-11-17-12-9-16(10-13-18)15(4-2)14-17/h4,15-16,18H,2-3,5-14H2,1H3/t15-,16-/m0/s1
InChIKeyNVYJDNRWHWNUCO-HOTGVXAUSA-N
XLogP3.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol?
The IUPAC name of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol (CID 56990867) is 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol.
What is the SMILES notation for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol?
The canonical SMILES for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol is C=C[C@H]1CN(CCCCCCC)CC[C@H]1CCO.
What is the InChIKey of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol?
The InChIKey is NVYJDNRWHWNUCO-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H31NO/c1-3-5-6-7-8-11-17-12-9-16(10-13-18)15(4-2)14-17/h4,15-16,18H,2-3,5-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol?
2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol has a molecular weight of 253.43 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethanol is sourced from PubChem (CID 56990867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).