5-(3-decyldithiolan-3-yl)pentanoate

C18H33O2S2- — CID 18364377

IUPAC5-(3-decyldithiolan-3-yl)pentanoate
SMILESCCCCCCCCCCC1(CCCCC(=O)[O-])CCSS1
InChIInChI=1S/C18H34O2S2/c1-2-3-4-5-6-7-8-10-13-18(15-16-21-22-18)14-11-9-12-17(19)20/h2-16H2,1H3,(H,19,20)/p-1
InChIKeyOIWIOQZUWYUZLO-UHFFFAOYSA-M
MW345.59 g/mol
LogP5.35
Rot. Bonds14

About 5-(3-decyldithiolan-3-yl)pentanoate

5-(3-decyldithiolan-3-yl)pentanoate (PubChem CID 18364377) has the molecular formula C18H33O2S2- and a molecular weight of 345.59 g/mol. Its IUPAC name is 5-(3-decyldithiolan-3-yl)pentanoate.

Molecular Properties

Compound Name5-(3-decyldithiolan-3-yl)pentanoate
PubChem CID18364377
Molecular FormulaC18H33O2S2-
Molecular Weight345.59 g/mol
Exact Mass345.19
IUPAC Name5-(3-decyldithiolan-3-yl)pentanoate
SMILESCCCCCCCCCCC1(CCCCC(=O)[O-])CCSS1
InChIInChI=1S/C18H34O2S2/c1-2-3-4-5-6-7-8-10-13-18(15-16-21-22-18)14-11-9-12-17(19)20/h2-16H2,1H3,(H,19,20)/p-1
InChIKeyOIWIOQZUWYUZLO-UHFFFAOYSA-M
XLogP5.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.59
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
decanoate;lanthanum(3+)
CID 21139452
manganese(2+);bis(tricosanoate)
CID 100951425
indium(3+);tris(nonadecanoate)
CID 175734096

Frequently Asked Questions

What is the IUPAC name of 5-(3-decyldithiolan-3-yl)pentanoate?
The IUPAC name of 5-(3-decyldithiolan-3-yl)pentanoate (CID 18364377) is 5-(3-decyldithiolan-3-yl)pentanoate.
What is the SMILES notation for 5-(3-decyldithiolan-3-yl)pentanoate?
The canonical SMILES for 5-(3-decyldithiolan-3-yl)pentanoate is CCCCCCCCCCC1(CCCCC(=O)[O-])CCSS1.
What is the InChIKey of 5-(3-decyldithiolan-3-yl)pentanoate?
The InChIKey is OIWIOQZUWYUZLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O2S2/c1-2-3-4-5-6-7-8-10-13-18(15-16-21-22-18)14-11-9-12-17(19)20/h2-16H2,1H3,(H,19,20)/p-1.
What are the key properties of 5-(3-decyldithiolan-3-yl)pentanoate?
5-(3-decyldithiolan-3-yl)pentanoate has a molecular weight of 345.59 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-decyldithiolan-3-yl)pentanoate is sourced from PubChem (CID 18364377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).