ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate

C21H34O4S — CID 76772120

IUPACethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate
SMILESCCC=CCC=CCC=CCC=CCCS(=O)(=O)C(CC)C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h7-8,10-11,13-14,16-17,20H,4-6,9,12,15,18-19H2,1-3H3
InChIKeyOWCCUPVEQBPKMT-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.94
Rot. Bonds14

About ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate

ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate (PubChem CID 76772120) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate
PubChem CID76772120
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate
SMILESCCC=CCC=CCC=CCC=CCCS(=O)(=O)C(CC)C(=O)OCC
InChIInChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h7-8,10-11,13-14,16-17,20H,4-6,9,12,15,18-19H2,1-3H3
InChIKeyOWCCUPVEQBPKMT-UHFFFAOYSA-N
XLogP4.94
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate?
The IUPAC name of ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate (CID 76772120) is ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate.
What is the SMILES notation for ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate?
The canonical SMILES for ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate is CCC=CCC=CCC=CCC=CCCS(=O)(=O)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate?
The InChIKey is OWCCUPVEQBPKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-26(23,24)20(5-2)21(22)25-6-3/h7-8,10-11,13-14,16-17,20H,4-6,9,12,15,18-19H2,1-3H3.
What are the key properties of ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate?
ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate has a molecular weight of 382.57 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pentadeca-3,6,9,12-tetraenylsulfonylbutanoate is sourced from PubChem (CID 76772120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).