octadeca-9,12,15-trienyl 2-sulfanylacetate

C20H34O2S — CID 54295287

IUPACoctadeca-9,12,15-trienyl 2-sulfanylacetate
SMILESCCC=CCC=CCC=CCCCCCCCCOC(=O)CS
InChIInChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h3-4,6-7,9-10,23H,2,5,8,11-19H2,1H3
InChIKeySAJLCVUWCGEVJA-UHFFFAOYSA-N
MW338.56 g/mol
LogP6.05
Rot. Bonds15

About octadeca-9,12,15-trienyl 2-sulfanylacetate

octadeca-9,12,15-trienyl 2-sulfanylacetate (PubChem CID 54295287) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is octadeca-9,12,15-trienyl 2-sulfanylacetate.

Molecular Properties

Compound Nameoctadeca-9,12,15-trienyl 2-sulfanylacetate
PubChem CID54295287
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Nameoctadeca-9,12,15-trienyl 2-sulfanylacetate
SMILESCCC=CCC=CCC=CCCCCCCCCOC(=O)CS
InChIInChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h3-4,6-7,9-10,23H,2,5,8,11-19H2,1H3
InChIKeySAJLCVUWCGEVJA-UHFFFAOYSA-N
XLogP6.05
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
2-hydroxyethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 87552666
[(Z)-tridec-10-enyl] acetate
CID 13086957

Frequently Asked Questions

What is the IUPAC name of octadeca-9,12,15-trienyl 2-sulfanylacetate?
The IUPAC name of octadeca-9,12,15-trienyl 2-sulfanylacetate (CID 54295287) is octadeca-9,12,15-trienyl 2-sulfanylacetate.
What is the SMILES notation for octadeca-9,12,15-trienyl 2-sulfanylacetate?
The canonical SMILES for octadeca-9,12,15-trienyl 2-sulfanylacetate is CCC=CCC=CCC=CCCCCCCCCOC(=O)CS.
What is the InChIKey of octadeca-9,12,15-trienyl 2-sulfanylacetate?
The InChIKey is SAJLCVUWCGEVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21)19-23/h3-4,6-7,9-10,23H,2,5,8,11-19H2,1H3.
What are the key properties of octadeca-9,12,15-trienyl 2-sulfanylacetate?
octadeca-9,12,15-trienyl 2-sulfanylacetate has a molecular weight of 338.56 g/mol, XLogP of 6.05, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-9,12,15-trienyl 2-sulfanylacetate is sourced from PubChem (CID 54295287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).