[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate

C21H41NO4S — CID 87327910

IUPAC[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)CCN
InChIInChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20-26-27(24,25)19-18-22/h9-10H,2-8,11-20,22H2,1H3/b10-9-
InChIKeyUWDQLVLCQVJHEC-KTKRTIGZSA-N
MW403.63 g/mol
LogP4.90
Rot. Bonds20

About [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate

[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate (PubChem CID 87327910) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate.

Molecular Properties

Compound Name[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
PubChem CID87327910
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Name[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)CCN
InChIInChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20-26-27(24,25)19-18-22/h9-10H,2-8,11-20,22H2,1H3/b10-9-
InChIKeyUWDQLVLCQVJHEC-KTKRTIGZSA-N
XLogP4.90
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.63
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-aminoethanesulfonate;(Z)-octadec-9-enoic acid
CID 158920167
azanium [(Z)-2-oxononadec-10-enyl] sulfate
CID 141405740
methyl (Z)-3-oxoicos-11-ene-1-sulfonate
CID 174643406
(E)-triacont-15-ene-8,23-dione
CID 11849500
sodium;hydride;[(Z)-octadec-9-enoxy]methyl 2-aminoethanesulfonate
CID 174295959
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate?
The IUPAC name of [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate (CID 87327910) is [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate.
What is the SMILES notation for [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate?
The canonical SMILES for [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)COS(=O)(=O)CCN.
What is the InChIKey of [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate?
The InChIKey is UWDQLVLCQVJHEC-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)20-26-27(24,25)19-18-22/h9-10H,2-8,11-20,22H2,1H3/b10-9-.
What are the key properties of [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate?
[(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate has a molecular weight of 403.63 g/mol, XLogP of 4.90, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-oxononadec-10-enyl] 2-aminoethanesulfonate is sourced from PubChem (CID 87327910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).