2,3-disulfooxypropyl (Z)-octadec-9-enoate

C21H40O10S2 — CID 6433044

IUPAC2,3-disulfooxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C21H40O10S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)29-18-20(31-33(26,27)28)19-30-32(23,24)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)(H,26,27,28)/b10-9-
InChIKeyNPRMOGCTZRQUFS-KTKRTIGZSA-N
MW516.68 g/mol
LogP4.57
Rot. Bonds22

About 2,3-disulfooxypropyl (Z)-octadec-9-enoate

2,3-disulfooxypropyl (Z)-octadec-9-enoate (PubChem CID 6433044) has the molecular formula C21H40O10S2 and a molecular weight of 516.68 g/mol. Its IUPAC name is 2,3-disulfooxypropyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,3-disulfooxypropyl (Z)-octadec-9-enoate
PubChem CID6433044
Molecular FormulaC21H40O10S2
Molecular Weight516.68 g/mol
Exact Mass516.21
IUPAC Name2,3-disulfooxypropyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C21H40O10S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)29-18-20(31-33(26,27)28)19-30-32(23,24)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)(H,26,27,28)/b10-9-
InChIKeyNPRMOGCTZRQUFS-KTKRTIGZSA-N
XLogP4.57
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.68
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165315716
[3-[(Z)-henicos-11-enoyl]oxy-2-[(Z)-tetracos-13-enoyl]oxypropyl] (Z)-hexacos-15-enoate
CID 165224101

Frequently Asked Questions

What is the IUPAC name of 2,3-disulfooxypropyl (Z)-octadec-9-enoate?
The IUPAC name of 2,3-disulfooxypropyl (Z)-octadec-9-enoate (CID 6433044) is 2,3-disulfooxypropyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,3-disulfooxypropyl (Z)-octadec-9-enoate?
The canonical SMILES for 2,3-disulfooxypropyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of 2,3-disulfooxypropyl (Z)-octadec-9-enoate?
The InChIKey is NPRMOGCTZRQUFS-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H40O10S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)29-18-20(31-33(26,27)28)19-30-32(23,24)25/h9-10,20H,2-8,11-19H2,1H3,(H,23,24,25)(H,26,27,28)/b10-9-.
What are the key properties of 2,3-disulfooxypropyl (Z)-octadec-9-enoate?
2,3-disulfooxypropyl (Z)-octadec-9-enoate has a molecular weight of 516.68 g/mol, XLogP of 4.57, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-disulfooxypropyl (Z)-octadec-9-enoate is sourced from PubChem (CID 6433044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).