3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol

C16H31NO — CID 10060837

IUPAC3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol
SMILESC=CCCCCC[C@@H]1CC[C@@H](C)[C@H](CCCO)N1
InChIInChI=1S/C16H31NO/c1-3-4-5-6-7-9-15-12-11-14(2)16(17-15)10-8-13-18/h3,14-18H,1,4-13H2,2H3/t14-,15-,16+/m1/s1
InChIKeyAEKXRIJJFVXTAD-OAGGEKHMSA-N
MW253.43 g/mol
LogP3.65
Rot. Bonds9

About 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol

3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol (PubChem CID 10060837) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol
PubChem CID10060837
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol
SMILESC=CCCCCC[C@@H]1CC[C@@H](C)[C@H](CCCO)N1
InChIInChI=1S/C16H31NO/c1-3-4-5-6-7-9-15-12-11-14(2)16(17-15)10-8-13-18/h3,14-18H,1,4-13H2,2H3/t14-,15-,16+/m1/s1
InChIKeyAEKXRIJJFVXTAD-OAGGEKHMSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
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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Related Compounds

1-[[(2R)-1-cyclohex-3-en-1-ylpropan-2-yl]amino]hexadecan-1-ol
CID 70886588
3-[2-[[(3R)-4-methylpent-1-en-3-yl]amino]propan-2-yl]cyclohexan-1-ol
CID 122500309
2-Butyl-3-(2-ethenyl-6-ethylcyclohexyl)-5,6-dimethylpiperidin-4-ol
CID 155323889
2,5-Bis(prop-2-enyl)piperidin-4-ol
CID 156496586
2-[3-[(E)-6-amino-2-ethyl-1-(methylamino)hex-3-enyl]cyclohexyl]ethanol
CID 163962987
(4S)-5,7-dimethyl-11-(methylamino)-6-prop-2-enyldodecan-4-ol
CID 166691978
(2-Ethenylpiperidin-4-yl)methanol
CID 174637748
(2S,3R,6R)-2-[3-(methoxymethoxy)propyl]-3-methyl-6-pent-4-enylpiperidine
CID 9993245
3-[(2S,3R,6R)-3-methyl-6-pent-4-enylpiperidin-2-yl]propan-1-ol
CID 10466239
(2R,3R,6R)-6-(2-methylpropyl)-2-prop-2-enylpiperidin-1-ium-3-ol
CID 21607941
(2R,3R,6R)-6-(2-methylpropyl)-2-prop-2-enylpiperidin-3-ol
CID 21607942
3-[(2S,3R,6R)-3,6-dipropylpiperidin-2-yl]propan-1-ol
CID 49840758

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol (CID 10060837) is 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol is C=CCCCCC[C@@H]1CC[C@@H](C)[C@H](CCCO)N1.
What is the InChIKey of 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol?
The InChIKey is AEKXRIJJFVXTAD-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H31NO/c1-3-4-5-6-7-9-15-12-11-14(2)16(17-15)10-8-13-18/h3,14-18H,1,4-13H2,2H3/t14-,15-,16+/m1/s1.
What are the key properties of 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol?
3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol has a molecular weight of 253.43 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,6R)-6-hept-6-enyl-3-methylpiperidin-2-yl]propan-1-ol is sourced from PubChem (CID 10060837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).