(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate

C22H40O4S — CID 140756051

IUPAC(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCCS1(=O)=O
InChIInChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-22-19-17-20-27(22,24)25/h9-10,22H,2-8,11-20H2,1H3/b10-9-
InChIKeyULXLCXJXPIARBU-KTKRTIGZSA-N
MW400.63 g/mol
LogP6.10
Rot. Bonds16

About (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate

(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate (PubChem CID 140756051) has the molecular formula C22H40O4S and a molecular weight of 400.63 g/mol. Its IUPAC name is (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate.

Molecular Properties

Compound Name(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate
PubChem CID140756051
Molecular FormulaC22H40O4S
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC1CCCS1(=O)=O
InChIInChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-22-19-17-20-27(22,24)25/h9-10,22H,2-8,11-20H2,1H3/b10-9-
InChIKeyULXLCXJXPIARBU-KTKRTIGZSA-N
XLogP6.10
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate?
The IUPAC name of (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate (CID 140756051) is (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate.
What is the SMILES notation for (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate?
The canonical SMILES for (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1CCCS1(=O)=O.
What is the InChIKey of (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate?
The InChIKey is ULXLCXJXPIARBU-KTKRTIGZSA-N. The full InChI is InChI=1S/C22H40O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)26-22-19-17-20-27(22,24)25/h9-10,22H,2-8,11-20H2,1H3/b10-9-.
What are the key properties of (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate?
(1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate has a molecular weight of 400.63 g/mol, XLogP of 6.10, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-2-yl) (Z)-octadec-9-enoate is sourced from PubChem (CID 140756051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).