(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide

C30H51NO — CID 162645858

IUPAC(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(32)31-25(2)30-22-26-19-27(23-30)21-28(20-26)24-30/h7-8,10-11,25-28H,3-6,9,12-24H2,1-2H3,(H,31,32)/b8-7-,11-10-
InChIKeyGGWBHJSWJVWPTF-NQLNTKRDSA-N
MW441.74 g/mol
LogP8.52
Rot. Bonds16

About (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide

(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide (PubChem CID 162645858) has the molecular formula C30H51NO and a molecular weight of 441.74 g/mol. Its IUPAC name is (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide
PubChem CID162645858
Molecular FormulaC30H51NO
Molecular Weight441.74 g/mol
Exact Mass441.40
IUPAC Name(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(32)31-25(2)30-22-26-19-27(23-30)21-28(20-26)24-30/h7-8,10-11,25-28H,3-6,9,12-24H2,1-2H3,(H,31,32)/b8-7-,11-10-
InChIKeyGGWBHJSWJVWPTF-NQLNTKRDSA-N
XLogP8.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 58.52
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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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide (CID 162645858) is (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide?
The InChIKey is GGWBHJSWJVWPTF-NQLNTKRDSA-N. The full InChI is InChI=1S/C30H51NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(32)31-25(2)30-22-26-19-27(23-30)21-28(20-26)24-30/h7-8,10-11,25-28H,3-6,9,12-24H2,1-2H3,(H,31,32)/b8-7-,11-10-.
What are the key properties of (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide has a molecular weight of 441.74 g/mol, XLogP of 8.52, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[1-(1-adamantyl)ethyl]octadeca-9,12-dienamide is sourced from PubChem (CID 162645858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).