(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol

C27H55NO2 — CID 95065662

IUPAC(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCC
InChIInChI=1S/C27H55NO2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-27(30)26(25-29)28-24-22-20-18-10-8-6-4-2/h21,23,26-30H,3-20,22,24-25H2,1-2H3/b23-21+/t26-,27+/m0/s1
InChIKeyRFVBGWDDMRCKJP-NBNLIBPQSA-N
MW425.74 g/mol
LogP7.31
Rot. Bonds24

About (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol

(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol (PubChem CID 95065662) has the molecular formula C27H55NO2 and a molecular weight of 425.74 g/mol. Its IUPAC name is (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol
PubChem CID95065662
Molecular FormulaC27H55NO2
Molecular Weight425.74 g/mol
Exact Mass425.42
IUPAC Name(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCC
InChIInChI=1S/C27H55NO2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-27(30)26(25-29)28-24-22-20-18-10-8-6-4-2/h21,23,26-30H,3-20,22,24-25H2,1-2H3/b23-21+/t26-,27+/m0/s1
InChIKeyRFVBGWDDMRCKJP-NBNLIBPQSA-N
XLogP7.31
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.74
LogP ≤ 57.31
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

Sphingosine
CID 5280335
C2-Ceramide
CID 5497136
N-Hexanoylsphingosine
CID 5702613
Dimethylsphingosine
CID 5282309
C8-Ceramide
CID 5702614
(E)-2-aminooctadec-4-ene-1,3-diol
CID 5353955
N-Lauroyl-D-erythro-sphingosine
CID 5283562
cis-Sphingosine
CID 6604741
4-Octadecene-1,3-diol, 2-(dimethylamino)-, (S-(R*,S*-(E)))-
CID 6438166
C17 Sphingosine
CID 5283557
Ceramide 4
CID 5702612
2-Aminooctadec-4-ene-1,3-diol
CID 1104

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol (CID 95065662) is (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NCCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol?
The InChIKey is RFVBGWDDMRCKJP-NBNLIBPQSA-N. The full InChI is InChI=1S/C27H55NO2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-27(30)26(25-29)28-24-22-20-18-10-8-6-4-2/h21,23,26-30H,3-20,22,24-25H2,1-2H3/b23-21+/t26-,27+/m0/s1.
What are the key properties of (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol?
(E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol has a molecular weight of 425.74 g/mol, XLogP of 7.31, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-(nonylamino)octadec-4-ene-1,3-diol is sourced from PubChem (CID 95065662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).