(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide

C32H55NO — CID 176507450

IUPAC(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide
SMILESCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C32H55NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(34)33-32-24-28-22-30(2,26-32)25-31(3,23-28)27-32/h13-14,17-18,28H,4-12,15-16,19-27H2,1-3H3,(H,33,34)/b14-13-,18-17-
InChIKeyGPUWNDLIGLSLCS-ZHBRIHKXSA-N
MW469.80 g/mol
LogP9.45
Rot. Bonds17

About (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide

(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide (PubChem CID 176507450) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide.

Molecular Properties

Compound Name(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide
PubChem CID176507450
Molecular FormulaC32H55NO
Molecular Weight469.80 g/mol
Exact Mass469.43
IUPAC Name(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide
SMILESCCCCCCCCCC/C=C\CC/C=C\CCCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C32H55NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(34)33-32-24-28-22-30(2,26-32)25-31(3,23-28)27-32/h13-14,17-18,28H,4-12,15-16,19-27H2,1-3H3,(H,33,34)/b14-13-,18-17-
InChIKeyGPUWNDLIGLSLCS-ZHBRIHKXSA-N
XLogP9.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.80
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide
CID 162645858
N-(1-adamantyl)-3,7-dimethyloct-6-enamide
CID 162655498
(5Z,8Z,11Z,14Z)-20-(1-adamantyl)icosa-5,8,11,14-tetraenamide
CID 44396041
Icosa-5,8,11,14-tetraenoic acid adamantan-1-ylamide
CID 44589228
N-(1-adamantyl)cyclohex-3-ene-1-carboxamide
CID 17534531
N-(1-adamantyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 42892966
N-[1-(1-adamantyl)propyl]-2-cyclopent-2-en-1-ylacetamide
CID 43022703
N-(7-methyl-1-tricyclo[3.3.1.13,7]dec-3-enyl)acetamide
CID 70323627
(4E,8E,12E)-2-acetyl-N-(3,5-dimethyl-1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 89795429
(5Z,8Z,11Z,14Z,17Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,8,11,14,17-pentaenamide
CID 121246415
3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide
CID 123292226
2-acetyl-N-(3,5-dimethyl-1-adamantyl)-5,9,13,17-tetramethyloctadeca-4,8,12,16-tetraenamide
CID 124005122

Frequently Asked Questions

What is the IUPAC name of (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide?
The IUPAC name of (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide (CID 176507450) is (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide.
What is the SMILES notation for (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide?
The canonical SMILES for (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide is CCCCCCCCCC/C=C\CC/C=C\CCCC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide?
The InChIKey is GPUWNDLIGLSLCS-ZHBRIHKXSA-N. The full InChI is InChI=1S/C32H55NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-29(34)33-32-24-28-22-30(2,26-32)25-31(3,23-28)27-32/h13-14,17-18,28H,4-12,15-16,19-27H2,1-3H3,(H,33,34)/b14-13-,18-17-.
What are the key properties of (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide?
(5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide has a molecular weight of 469.80 g/mol, XLogP of 9.45, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,9Z)-N-(3,5-dimethyl-1-adamantyl)icosa-5,9-dienamide is sourced from PubChem (CID 176507450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).