[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate

C22H43NO5 — CID 156538832

IUPAC[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ON(CCO)CCO
InChIInChI=1S/C22H43NO5/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)28-23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyYCZNWVBDCKHZIE-ZDKIGPTLSA-N
MW401.59 g/mol
LogP3.74
Rot. Bonds20

About [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate

[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 156538832) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID156538832
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ON(CCO)CCO
InChIInChI=1S/C22H43NO5/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)28-23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1
InChIKeyYCZNWVBDCKHZIE-ZDKIGPTLSA-N
XLogP3.74
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z,12R)-12-hydroxyoctadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 87086413
[(Z)-octadec-9-enoyl] (Z)-12-hydroxyoctadec-9-enoate
CID 6432879
methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate (CID 156538832) is [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)ON(CCO)CCO.
What is the InChIKey of [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is YCZNWVBDCKHZIE-ZDKIGPTLSA-N. The full InChI is InChI=1S/C22H43NO5/c1-2-3-4-11-14-21(26)15-12-9-7-5-6-8-10-13-16-22(27)28-23(17-19-24)18-20-25/h9,12,21,24-26H,2-8,10-11,13-20H2,1H3/b12-9-/t21-/m1/s1.
What are the key properties of [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate?
[bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 401.59 g/mol, XLogP of 3.74, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(2-hydroxyethyl)amino] (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 156538832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).