3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate

C18H31NO2 — CID 54147271

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate
SMILESCCNC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H31NO2/c1-6-19-18(20)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3,(H,19,20)
InChIKeyOFGVSIKSUXKQQH-UHFFFAOYSA-N
MW293.45 g/mol
LogP5.15
Rot. Bonds9

About 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate

3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate (PubChem CID 54147271) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate
PubChem CID54147271
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate
SMILESCCNC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C18H31NO2/c1-6-19-18(20)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3,(H,19,20)
InChIKeyOFGVSIKSUXKQQH-UHFFFAOYSA-N
XLogP5.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate (CID 54147271) is 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate is CCNC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate?
The InChIKey is OFGVSIKSUXKQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-19-18(20)21-14-13-17(5)12-8-11-16(4)10-7-9-15(2)3/h9,11,13H,6-8,10,12,14H2,1-5H3,(H,19,20).
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate?
3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate has a molecular weight of 293.45 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trimethyldodeca-2,6,10-trienyl N-ethylcarbamate is sourced from PubChem (CID 54147271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).