1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate

C22H39NO8S — CID 175365208

IUPAC1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C22H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-30-21(25)18-19-22(26)31-32(27,28)29/h9-10H,2-8,11-19H2,1H3,(H,23,24)(H,27,28,29)/b10-9-
InChIKeyKQMZCTOQBNJPED-KTKRTIGZSA-N
MW477.62 g/mol
LogP4.72
Rot. Bonds19

About 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate

1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate (PubChem CID 175365208) has the molecular formula C22H39NO8S and a molecular weight of 477.62 g/mol. Its IUPAC name is 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate.

Molecular Properties

Compound Name1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
PubChem CID175365208
Molecular FormulaC22H39NO8S
Molecular Weight477.62 g/mol
Exact Mass477.24
IUPAC Name1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O
InChIInChI=1S/C22H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-30-21(25)18-19-22(26)31-32(27,28)29/h9-10H,2-8,11-19H2,1H3,(H,23,24)(H,27,28,29)/b10-9-
InChIKeyKQMZCTOQBNJPED-KTKRTIGZSA-N
XLogP4.72
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate with MolForge

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Related Compounds

(octadecanoylamino) (Z)-octadec-9-enoate
CID 88515409
calcium;hydride;sulfo octadecanoate
CID 173018133
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
amino (Z)-octadec-9-enoate;sulfuric acid
CID 174913688
sodium;hydride;sulfo (Z,12R)-12-hydroxyoctadec-9-enoate
CID 173458027
butoxysulfonyl (Z)-octadec-9-enoate
CID 87356961
4-O-sulfo 1-O-tridecyl butanedioate
CID 87626037
sodium hexadec-9-enoyl sulfate
CID 173151539
azane;hexadecoxysulfonyl octadec-9-enoate
CID 173441359
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
(propanoylamino) (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87521566

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate?
The IUPAC name of 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate (CID 175365208) is 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate.
What is the SMILES notation for 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate?
The canonical SMILES for 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate is CCCCCCCC/C=C\CCCCCCCC(=O)NOC(=O)CCC(=O)OS(=O)(=O)O.
What is the InChIKey of 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate?
The InChIKey is KQMZCTOQBNJPED-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H39NO8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-30-21(25)18-19-22(26)31-32(27,28)29/h9-10H,2-8,11-19H2,1H3,(H,23,24)(H,27,28,29)/b10-9-.
What are the key properties of 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate?
1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate has a molecular weight of 477.62 g/mol, XLogP of 4.72, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(Z)-octadec-9-enoyl]amino] 4-O-sulfo butanedioate is sourced from PubChem (CID 175365208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).