ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate

C20H35NO2S — CID 71498462

IUPACethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate
SMILESCCOC(=O)NCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H35NO2S/c1-6-23-20(22)21-14-16-24-15-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,21,22)/b18-11+,19-13+
InChIKeyABBMATXNEBQOKJ-NWLVNBMCSA-N
MW353.57 g/mol
LogP5.88
Rot. Bonds12

About ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate

ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate (PubChem CID 71498462) has the molecular formula C20H35NO2S and a molecular weight of 353.57 g/mol. Its IUPAC name is ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate
PubChem CID71498462
Molecular FormulaC20H35NO2S
Molecular Weight353.57 g/mol
Exact Mass353.24
IUPAC Nameethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate
SMILESCCOC(=O)NCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H35NO2S/c1-6-23-20(22)21-14-16-24-15-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,21,22)/b18-11+,19-13+
InChIKeyABBMATXNEBQOKJ-NWLVNBMCSA-N
XLogP5.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.57
LogP ≤ 55.88
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate?
The IUPAC name of ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate (CID 71498462) is ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate.
What is the SMILES notation for ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate?
The canonical SMILES for ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate is CCOC(=O)NCCSC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate?
The InChIKey is ABBMATXNEBQOKJ-NWLVNBMCSA-N. The full InChI is InChI=1S/C20H35NO2S/c1-6-23-20(22)21-14-16-24-15-13-19(5)12-8-11-18(4)10-7-9-17(2)3/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,21,22)/b18-11+,19-13+.
What are the key properties of ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate?
ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate has a molecular weight of 353.57 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylethyl]carbamate is sourced from PubChem (CID 71498462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).