3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate

C26H41NO2 — CID 78164768

IUPAC3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H41NO2/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-12-29-25(28)27-26-16-22-13-23(17-26)15-24(14-22)18-26/h7,9,11,22-24H,5-6,8,10,12-18H2,1-4H3,(H,27,28)
InChIKeyJSUUTDWKAQSAOX-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.10
Rot. Bonds9

About 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate

3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate (PubChem CID 78164768) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate.

Molecular Properties

Compound Name3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
PubChem CID78164768
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H41NO2/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-12-29-25(28)27-26-16-22-13-23(17-26)15-24(14-22)18-26/h7,9,11,22-24H,5-6,8,10,12-18H2,1-4H3,(H,27,28)
InChIKeyJSUUTDWKAQSAOX-UHFFFAOYSA-N
XLogP7.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]amino]acetamide
CID 46203480
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)adamantan-1-amine
CID 123302484
(4E,8E,12E)-1-(1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraen-1-one
CID 71735596
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 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
[(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
alumane;[(2E)-3,7-dimethylocta-2,6-dienyl] (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 173458280
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
(2R)-2-(1-adamantylamino)-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
CID 69435866
3,7,11-trimethyldodeca-2,6,10-trienyl N-pentylcarbamate
CID 123204068
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2-aminoacetate
CID 46937945

Frequently Asked Questions

What is the IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate?
The IUPAC name of 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate (CID 78164768) is 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate.
What is the SMILES notation for 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate?
The canonical SMILES for 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate is CC(C)=CCCC(C)=CCCC(C)=CCOC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate?
The InChIKey is JSUUTDWKAQSAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-19(2)7-5-8-20(3)9-6-10-21(4)11-12-29-25(28)27-26-16-22-13-23(17-26)15-24(14-22)18-26/h7,9,11,22-24H,5-6,8,10,12-18H2,1-4H3,(H,27,28).
What are the key properties of 3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate?
3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate has a molecular weight of 399.62 g/mol, XLogP of 7.10, 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-(1-adamantyl)carbamate is sourced from PubChem (CID 78164768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).