ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate

C21H34O4S — CID 58381725

IUPACethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCS(=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/b8-7-,11-10-,14-13-,17-16-
InChIKeyOWCCUPVEQBPKMT-ZKWNWVNESA-N
MW382.57 g/mol
LogP4.94
Rot. Bonds14

About ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate

ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate (PubChem CID 58381725) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate
PubChem CID58381725
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Nameethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCS(=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/b8-7-,11-10-,14-13-,17-16-
InChIKeyOWCCUPVEQBPKMT-ZKWNWVNESA-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-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate?
The IUPAC name of ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate (CID 58381725) is ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate?
The canonical SMILES for ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCS(=O)(=O)C(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate?
The InChIKey is OWCCUPVEQBPKMT-ZKWNWVNESA-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/b8-7-,11-10-,14-13-,17-16-.
What are the key properties of ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate?
ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate 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-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoate is sourced from PubChem (CID 58381725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).