ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate

C20H34O4S — CID 89110747

IUPACethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)CC/C=C\C/C=C\C/C=C\CC(C)C
InChIInChI=1S/C20H34O4S/c1-5-19(20(21)24-6-2)25(22,23)17-15-13-11-9-7-8-10-12-14-16-18(3)4/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3/b8-7-,13-11-,14-12-
InChIKeyIBMCRQGMCFBEJO-VMLWPGBOSA-N
MW370.56 g/mol
LogP4.63
Rot. Bonds13

About ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate

ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate (PubChem CID 89110747) has the molecular formula C20H34O4S and a molecular weight of 370.56 g/mol. Its IUPAC name is ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
PubChem CID89110747
Molecular FormulaC20H34O4S
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Nameethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate
SMILESCCOC(=O)C(CC)S(=O)(=O)CC/C=C\C/C=C\C/C=C\CC(C)C
InChIInChI=1S/C20H34O4S/c1-5-19(20(21)24-6-2)25(22,23)17-15-13-11-9-7-8-10-12-14-16-18(3)4/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3/b8-7-,13-11-,14-12-
InChIKeyIBMCRQGMCFBEJO-VMLWPGBOSA-N
XLogP4.63
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate with MolForge

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Related Compounds

2-[(3Z)-pentadeca-3,6,9,12-tetraenyl]sulfonylbutanoic acid
CID 123679656
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
2-methyldodeca-4,7-diene
CID 123659021
ethyl 2-[2-(diethylamino)-2-oxoethyl]sulfonylbutanoate
CID 113248134
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
(4E,7E)-2-methylheptadeca-4,7-diene
CID 177270095
ethyl 2-pentadeca-1,3,5,7-tetraenylsulfonylbutanoate
CID 173044238
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (6Z,9Z)-12,12-diethoxydodeca-6,9-dienoate
CID 142071434
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate?
The IUPAC name of ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate (CID 89110747) is ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate.
What is the SMILES notation for ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate?
The canonical SMILES for ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate is CCOC(=O)C(CC)S(=O)(=O)CC/C=C\C/C=C\C/C=C\CC(C)C.
What is the InChIKey of ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate?
The InChIKey is IBMCRQGMCFBEJO-VMLWPGBOSA-N. The full InChI is InChI=1S/C20H34O4S/c1-5-19(20(21)24-6-2)25(22,23)17-15-13-11-9-7-8-10-12-14-16-18(3)4/h7-8,11-14,18-19H,5-6,9-10,15-17H2,1-4H3/b8-7-,13-11-,14-12-.
What are the key properties of ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate?
ethyl 2-[(3Z,6Z,9Z)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate has a molecular weight of 370.56 g/mol, XLogP of 4.63, 13 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)-12-methyltrideca-3,6,9-trienyl]sulfonylbutanoate is sourced from PubChem (CID 89110747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).