N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide

C21H33NO — CID 162653724

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,7,17-19H,4,6,8-14H2,1-3H3,(H,22,23)/b16-7+
InChIKeyZEDMDBCSOBBTLX-FRKPEAEDSA-N
MW315.50 g/mol
LogP5.01
Rot. Bonds6

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide

N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide (PubChem CID 162653724) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide
PubChem CID162653724
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide
SMILESCC(C)=CCC/C(C)=C/CNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H33NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,7,17-19H,4,6,8-14H2,1-3H3,(H,22,23)/b16-7+
InChIKeyZEDMDBCSOBBTLX-FRKPEAEDSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide (CID 162653724) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide is CC(C)=CCC/C(C)=C/CNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide?
The InChIKey is ZEDMDBCSOBBTLX-FRKPEAEDSA-N. The full InChI is InChI=1S/C21H33NO/c1-15(2)5-4-6-16(3)7-8-22-20(23)21-12-17-9-18(13-21)11-19(10-17)14-21/h5,7,17-19H,4,6,8-14H2,1-3H3,(H,22,23)/b16-7+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide has a molecular weight of 315.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]adamantane-1-carboxamide is sourced from PubChem (CID 162653724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).