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

C21H34O2S — CID 58381705

IUPACethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(CC)C(=O)OCC
InChIInChI=1S/C21H34O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20(5-2)21(22)23-6-3/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-
InChIKeyYIYWRKDHLGNRAK-ZKWNWVNESA-N
MW350.57 g/mol
LogP6.26
Rot. Bonds14

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

ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate (PubChem CID 58381705) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate
PubChem CID58381705
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Nameethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCSC(CC)C(=O)OCC
InChIInChI=1S/C21H34O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20(5-2)21(22)23-6-3/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-
InChIKeyYIYWRKDHLGNRAK-ZKWNWVNESA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate?
The IUPAC name of ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate (CID 58381705) is ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCSC(CC)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate?
The InChIKey is YIYWRKDHLGNRAK-ZKWNWVNESA-N. The full InChI is InChI=1S/C21H34O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-20(5-2)21(22)23-6-3/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]sulfanylbutanoate?
ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate has a molecular weight of 350.57 g/mol, XLogP of 6.26, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3Z,6Z,9Z,12Z)-pentadeca-3,6,9,12-tetraenyl]sulfanylbutanoate is sourced from PubChem (CID 58381705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).