(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol

C18H29NO — CID 10731132

IUPAC(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol
SMILESCC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1
InChIInChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1
InChIKeyWGNPLLQDSRTCDM-NTOOMZLOSA-N
MW275.44 g/mol
LogP3.90
Rot. Bonds7

About (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol

(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol (PubChem CID 10731132) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol.

Molecular Properties

Compound Name(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol
PubChem CID10731132
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol
SMILESCC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1
InChIInChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1
InChIKeyWGNPLLQDSRTCDM-NTOOMZLOSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.90
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol?
The IUPAC name of (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol (CID 10731132) is (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol.
What is the SMILES notation for (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol?
The canonical SMILES for (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol is CC/C=C/CC/C=C/C=C/C=C/[C@@H]1CC[C@@H](O)[C@H](C)N1.
What is the InChIKey of (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol?
The InChIKey is WGNPLLQDSRTCDM-NTOOMZLOSA-N. The full InChI is InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-12-13-17-14-15-18(20)16(2)19-17/h4-5,8-13,16-20H,3,6-7,14-15H2,1-2H3/b5-4+,9-8+,11-10+,13-12+/t16-,17+,18+/m0/s1.
What are the key properties of (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol?
(2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol has a molecular weight of 275.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6S)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol is sourced from PubChem (CID 10731132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).