[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate

C22H39NO2 — CID 166441515

IUPAC[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C22H39NO2/c1-17(2)11-9-12-20(7)13-10-14-21(8)15-16-25-22(24)23(18(3)4)19(5)6/h11,13,15,18-19H,9-10,12,14,16H2,1-8H3/b20-13+,21-15+
InChIKeyCPLNWFONVSTJQH-RSKMIKRQSA-N
MW349.56 g/mol
LogP6.66
Rot. Bonds10

About [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate (PubChem CID 166441515) has the molecular formula C22H39NO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate
PubChem CID166441515
Molecular FormulaC22H39NO2
Molecular Weight349.56 g/mol
Exact Mass349.30
IUPAC Name[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C22H39NO2/c1-17(2)11-9-12-20(7)13-10-14-21(8)15-16-25-22(24)23(18(3)4)19(5)6/h11,13,15,18-19H,9-10,12,14,16H2,1-8H3/b20-13+,21-15+
InChIKeyCPLNWFONVSTJQH-RSKMIKRQSA-N
XLogP6.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
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 [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate (CID 166441515) is [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate?
The InChIKey is CPLNWFONVSTJQH-RSKMIKRQSA-N. The full InChI is InChI=1S/C22H39NO2/c1-17(2)11-9-12-20(7)13-10-14-21(8)15-16-25-22(24)23(18(3)4)19(5)6/h11,13,15,18-19H,9-10,12,14,16H2,1-8H3/b20-13+,21-15+.
What are the key properties of [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate?
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate has a molecular weight of 349.56 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 166441515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).