(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol

C34H69NO2 — CID 87961883

IUPAC(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol
SMILESCCCCCC/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/b15-13-/t33-,34+/m0/s1
InChIKeyZUGZEEFURMFKDR-RMXHKZMYSA-N
MW523.93 g/mol
LogP10.04
Rot. Bonds31

About (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol

(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol (PubChem CID 87961883) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol
PubChem CID87961883
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Name(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol
SMILESCCCCCC/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/b15-13-/t33-,34+/m0/s1
InChIKeyZUGZEEFURMFKDR-RMXHKZMYSA-N
XLogP10.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 510.04
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol?
The IUPAC name of (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol (CID 87961883) is (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol.
What is the SMILES notation for (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol?
The canonical SMILES for (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol is CCCCCC/C=C\CCCCCCCCN[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol?
The InChIKey is ZUGZEEFURMFKDR-RMXHKZMYSA-N. The full InChI is InChI=1S/C34H69NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-33(32-36)34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33-37H,3-12,14,16-32H2,1-2H3/b15-13-/t33-,34+/m0/s1.
What are the key properties of (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol?
(2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol has a molecular weight of 523.93 g/mol, XLogP of 10.04, 31 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(Z)-hexadec-9-enyl]amino]octadecane-1,3-diol is sourced from PubChem (CID 87961883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).