(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione

C22H36O3S — CID 135921841

IUPAC(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCC/C(O)=C1/C(=O)CSC1=O
InChIInChI=1S/C22H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21-20(24)18-26-22(21)25/h9-10,23H,2-8,11-18H2,1H3/b10-9-,21-19+
InChIKeySOLKINAMUGWQKF-YSBCPJPDSA-N
MW380.59 g/mol
LogP6.68
Rot. Bonds15

About (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione

(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione (PubChem CID 135921841) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
PubChem CID135921841
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Name(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione
SMILESCCCCCCCC/C=C\CCCCCCC/C(O)=C1/C(=O)CSC1=O
InChIInChI=1S/C22H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21-20(24)18-26-22(21)25/h9-10,23H,2-8,11-18H2,1H3/b10-9-,21-19+
InChIKeySOLKINAMUGWQKF-YSBCPJPDSA-N
XLogP6.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-(1-hydroxyhexadec-9-enylidene)oxolane-2,4-dione
CID 67856983
cerium;tris((Z)-octadec-11-enoic acid)
CID 155704301
triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione?
The IUPAC name of (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione (CID 135921841) is (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione.
What is the SMILES notation for (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione?
The canonical SMILES for (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione is CCCCCCCC/C=C\CCCCCCC/C(O)=C1/C(=O)CSC1=O.
What is the InChIKey of (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione?
The InChIKey is SOLKINAMUGWQKF-YSBCPJPDSA-N. The full InChI is InChI=1S/C22H36O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21-20(24)18-26-22(21)25/h9-10,23H,2-8,11-18H2,1H3/b10-9-,21-19+.
What are the key properties of (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione?
(3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione has a molecular weight of 380.59 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-1-hydroxyoctadec-9-enylidene]thiolane-2,4-dione is sourced from PubChem (CID 135921841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).