O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate

C19H31NOS — CID 71735111

IUPACO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=S)NC1CC1
InChIInChI=1S/C19H31NOS/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21-19(22)20-18-11-12-18/h7,9,13,18H,5-6,8,10-12,14H2,1-4H3,(H,20,22)/b16-9+,17-13+
InChIKeyIBJTVYUAIWSTAT-LRUHSSMMSA-N
MW321.53 g/mol
LogP5.46
Rot. Bonds9

About O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate

O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate (PubChem CID 71735111) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate.

Molecular Properties

Compound NameO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate
PubChem CID71735111
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC NameO-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=S)NC1CC1
InChIInChI=1S/C19H31NOS/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21-19(22)20-18-11-12-18/h7,9,13,18H,5-6,8,10-12,14H2,1-4H3,(H,20,22)/b16-9+,17-13+
InChIKeyIBJTVYUAIWSTAT-LRUHSSMMSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.53
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate with MolForge

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Related Compounds

O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate
CID 123851685
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] propanethioate
CID 147404426
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
CID 146803287
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
CID 147748986
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010

Frequently Asked Questions

What is the IUPAC name of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate?
The IUPAC name of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate (CID 71735111) is O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate.
What is the SMILES notation for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate?
The canonical SMILES for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate is CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=S)NC1CC1.
What is the InChIKey of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate?
The InChIKey is IBJTVYUAIWSTAT-LRUHSSMMSA-N. The full InChI is InChI=1S/C19H31NOS/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-21-19(22)20-18-11-12-18/h7,9,13,18H,5-6,8,10-12,14H2,1-4H3,(H,20,22)/b16-9+,17-13+.
What are the key properties of O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate?
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate has a molecular weight of 321.53 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate is sourced from PubChem (CID 71735111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).