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

C21H37NO2 — CID 123204068

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
SMILESCCCCCNC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H37NO2/c1-6-7-8-16-22-21(23)24-17-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15H,6-10,12,14,16-17H2,1-5H3,(H,22,23)
InChIKeyBTGSOPBNZOHNLW-UHFFFAOYSA-N
MW335.53 g/mol
LogP6.32
Rot. Bonds12

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

3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate (PubChem CID 123204068) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
PubChem CID123204068
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
SMILESCCCCCNC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C21H37NO2/c1-6-7-8-16-22-21(23)24-17-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15H,6-10,12,14,16-17H2,1-5H3,(H,22,23)
InChIKeyBTGSOPBNZOHNLW-UHFFFAOYSA-N
XLogP6.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
3,7-dimethylocta-2,6-dienyl 2-(dodecylamino)acetate;hydrobromide
CID 173298872
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
2-amino-2-(difluoromethyl)-5-(3,7,11-trimethyldodeca-2,6,10-trienoxycarbonylamino)pentanoic acid
CID 72958397
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
CID 146803287
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate (CID 123204068) is 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate is CCCCCNC(=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-pentylcarbamate?
The InChIKey is BTGSOPBNZOHNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-6-7-8-16-22-21(23)24-17-15-20(5)14-10-13-19(4)12-9-11-18(2)3/h11,13,15H,6-10,12,14,16-17H2,1-5H3,(H,22,23).
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate?
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate has a molecular weight of 335.53 g/mol, XLogP of 6.32, 12 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-pentylcarbamate is sourced from PubChem (CID 123204068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).