4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate

C26H47NO7 — CID 163520977

IUPAC4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OCCOC)NC=O
InChIInChI=1S/C26H47NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)23(27-22-28)21-34-26(31)18-17-25(30)33-20-19-32-2/h15-16,22-24,29H,3-14,17-21H2,1-2H3,(H,27,28)/b16-15+/t23-,24+/m0/s1
InChIKeyTUAGXSAGBFRANH-PMZGJIOCSA-N
MW485.66 g/mol
LogP4.23
Rot. Bonds24

About 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate

4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate (PubChem CID 163520977) has the molecular formula C26H47NO7 and a molecular weight of 485.66 g/mol. Its IUPAC name is 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate.

Molecular Properties

Compound Name4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
PubChem CID163520977
Molecular FormulaC26H47NO7
Molecular Weight485.66 g/mol
Exact Mass485.34
IUPAC Name4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OCCOC)NC=O
InChIInChI=1S/C26H47NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)23(27-22-28)21-34-26(31)18-17-25(30)33-20-19-32-2/h15-16,22-24,29H,3-14,17-21H2,1-2H3,(H,27,28)/b16-15+/t23-,24+/m0/s1
InChIKeyTUAGXSAGBFRANH-PMZGJIOCSA-N
XLogP4.23
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-O-[3-hydroxy-2-(octanoylamino)octadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate
CID 163304548
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
1-O-[(E,3S)-3-hydroxyoctadec-4-enyl] 4-O-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl] butanedioate
CID 126709735
[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] henicosanoate
CID 138174638
[19-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-19-oxononadecyl] pentadecanoate
CID 138286521
[31-[[(E)-1,3-dihydroxytriacont-4-en-2-yl]amino]-31-oxohentriacontyl] hexadecanoate
CID 138210176
[23-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-23-oxotricosyl] docosanoate
CID 138201583
[15-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-15-oxopentadecyl] nonadecanoate
CID 138271925
[27-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-27-oxoheptacosyl] henicosanoate
CID 138226819
[36-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-36-oxohexatriacontyl] icosanoate
CID 138259442
[24-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-24-oxotetracosyl] nonadecanoate
CID 138179624
[13-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-13-oxotridecyl] tetradecanoate
CID 138244825

Frequently Asked Questions

What is the IUPAC name of 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?
The IUPAC name of 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate (CID 163520977) is 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate.
What is the SMILES notation for 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?
The canonical SMILES for 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC(=O)OCCOC)NC=O.
What is the InChIKey of 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?
The InChIKey is TUAGXSAGBFRANH-PMZGJIOCSA-N. The full InChI is InChI=1S/C26H47NO7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(29)23(27-22-28)21-34-26(31)18-17-25(30)33-20-19-32-2/h15-16,22-24,29H,3-14,17-21H2,1-2H3,(H,27,28)/b16-15+/t23-,24+/m0/s1.
What are the key properties of 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate?
4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate has a molecular weight of 485.66 g/mol, XLogP of 4.23, 24 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enyl] 1-O-(2-methoxyethyl) butanedioate is sourced from PubChem (CID 163520977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).