(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine

C27H53NO — CID 56948274

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCC
InChIInChI=1S/C27H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29-26-27(28)24-22-20-8-6-4-2/h10-11,13-14,27H,3-9,12,15-26,28H2,1-2H3/b11-10-,14-13-/t27-/m0/s1
InChIKeyWJRICJOXJVMRCU-JNGRSSDXSA-N
MW407.73 g/mol
LogP8.50
Rot. Bonds23

About (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine (PubChem CID 56948274) has the molecular formula C27H53NO and a molecular weight of 407.73 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
PubChem CID56948274
Molecular FormulaC27H53NO
Molecular Weight407.73 g/mol
Exact Mass407.41
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCC
InChIInChI=1S/C27H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29-26-27(28)24-22-20-8-6-4-2/h10-11,13-14,27H,3-9,12,15-26,28H2,1-2H3/b11-10-,14-13-/t27-/m0/s1
InChIKeyWJRICJOXJVMRCU-JNGRSSDXSA-N
XLogP8.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 58.50
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine (CID 56948274) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCC.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
The InChIKey is WJRICJOXJVMRCU-JNGRSSDXSA-N. The full InChI is InChI=1S/C27H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-29-26-27(28)24-22-20-8-6-4-2/h10-11,13-14,27H,3-9,12,15-26,28H2,1-2H3/b11-10-,14-13-/t27-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine has a molecular weight of 407.73 g/mol, XLogP of 8.50, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]nonan-2-amine is sourced from PubChem (CID 56948274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).