(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid

C22H40N2O6 — CID 174706308

IUPAC(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(NC(=O)CO)(NC(=O)CO)C(=O)O
InChIInChI=1S/C22H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(21(29)30,23-19(27)17-25)24-20(28)18-26/h9-10,25-26H,2-8,11-18H2,1H3,(H,23,27)(H,24,28)(H,29,30)/b10-9-
InChIKeyTUIWMBPEMYDJIQ-KTKRTIGZSA-N
MW428.57 g/mol
LogP2.63
Rot. Bonds19

About (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid

(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid (PubChem CID 174706308) has the molecular formula C22H40N2O6 and a molecular weight of 428.57 g/mol. Its IUPAC name is (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid
PubChem CID174706308
Molecular FormulaC22H40N2O6
Molecular Weight428.57 g/mol
Exact Mass428.29
IUPAC Name(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(NC(=O)CO)(NC(=O)CO)C(=O)O
InChIInChI=1S/C22H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(21(29)30,23-19(27)17-25)24-20(28)18-26/h9-10,25-26H,2-8,11-18H2,1H3,(H,23,27)(H,24,28)(H,29,30)/b10-9-
InChIKeyTUIWMBPEMYDJIQ-KTKRTIGZSA-N
XLogP2.63
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(octadec-9-enyl)henicos-12-ene-1,2,3-tricarboxylic acid
CID 57303678
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2,2,3,3-tetramethyloctadec-9-enoic acid
CID 57173563
(Z)-2-methyl-2-propyloctadec-9-enoic acid
CID 160795376
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-[[(Z)-1,1-dihydroxynonadec-10-enyl]amino]acetic acid
CID 129115111
2,3-dihydroxy-2-[(Z)-nonadec-9-enyl]butanedioic acid
CID 141495778
(5Z,8Z,11Z,14Z)-N-(2-hydroxyacetyl)henicosa-5,8,11,14-tetraenamide
CID 141201826
(11Z,14Z)-2-amino-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14-dienoic acid
CID 146620095
(Z)-2,2-dimethylnonadec-7-ene
CID 176613705
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339

Frequently Asked Questions

What is the IUPAC name of (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid?
The IUPAC name of (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid (CID 174706308) is (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid.
What is the SMILES notation for (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid?
The canonical SMILES for (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(NC(=O)CO)(NC(=O)CO)C(=O)O.
What is the InChIKey of (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid?
The InChIKey is TUIWMBPEMYDJIQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H40N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(21(29)30,23-19(27)17-25)24-20(28)18-26/h9-10,25-26H,2-8,11-18H2,1H3,(H,23,27)(H,24,28)(H,29,30)/b10-9-.
What are the key properties of (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid?
(Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid has a molecular weight of 428.57 g/mol, XLogP of 2.63, 19 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,2-bis[(2-hydroxyacetyl)amino]octadec-9-enoic acid is sourced from PubChem (CID 174706308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).