(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol

C20H39NO2 — CID 42645676

IUPAC(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol
SMILESCCCCCCCCCCCCC/C=C1\CCN[C@@H](CO)[C@@H]1O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-19(17-22)20(18)23/h14,19-23H,2-13,15-17H2,1H3/b18-14+/t19-,20+/m0/s1
InChIKeyNLXJKJWXAMSOJJ-GSVFGGHHSA-N
MW325.54 g/mol
LogP4.33
Rot. Bonds13

About (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol

(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol (PubChem CID 42645676) has the molecular formula C20H39NO2 and a molecular weight of 325.54 g/mol. Its IUPAC name is (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol.

Molecular Properties

Compound Name(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol
PubChem CID42645676
Molecular FormulaC20H39NO2
Molecular Weight325.54 g/mol
Exact Mass325.30
IUPAC Name(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol
SMILESCCCCCCCCCCCCC/C=C1\CCN[C@@H](CO)[C@@H]1O
InChIInChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-19(17-22)20(18)23/h14,19-23H,2-13,15-17H2,1H3/b18-14+/t19-,20+/m0/s1
InChIKeyNLXJKJWXAMSOJJ-GSVFGGHHSA-N
XLogP4.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

cis-(1R,2R,6Z)-2-(butylamino)-6-tetradecylidenecyclohexan-1-ol
CID 24936063
N-Octylsphingosine
CID 16759361
(1R,3S,6R)-6-Decylamino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol
CID 21021733
(1R,3S,6R)-4-Hydroxymethyl-6-octadecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384023
(1R,3S,6R)-4-Hydroxymethyl-6-tetradecylamino-cyclohex-4-ene-1,2,3-triol
CID 44384078
(1E,3E,5R,6R)-1-[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]deca-1,3-diene-5,6-diol
CID 168289129
(1E,3E,5S,6S)-1-[(2S,5R,6S)-5-hydroxy-6-methylpiperidin-2-yl]deca-1,3-diene-5,6-diol
CID 168294412
(1S,2S,3S,6R)-4-methyl-6-(octylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 71573724
(1S,2S,3S,6R)-6-(decylamino)cyclohex-4-ene-1,2,3-triol;hydrochloride
CID 127034618
CID 2509
CID 2509
N-Stearyl-sphingosin
CID 10280875
N-palmitylsphingosine
CID 11511996

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol?
The IUPAC name of (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol (CID 42645676) is (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol.
What is the SMILES notation for (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol?
The canonical SMILES for (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol is CCCCCCCCCCCCC/C=C1\CCN[C@@H](CO)[C@@H]1O.
What is the InChIKey of (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol?
The InChIKey is NLXJKJWXAMSOJJ-GSVFGGHHSA-N. The full InChI is InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-21-19(17-22)20(18)23/h14,19-23H,2-13,15-17H2,1H3/b18-14+/t19-,20+/m0/s1.
What are the key properties of (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol?
(2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol has a molecular weight of 325.54 g/mol, XLogP of 4.33, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E)-2-(hydroxymethyl)-4-tetradecylidenepiperidin-3-ol is sourced from PubChem (CID 42645676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).