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

C30H59NO — CID 56948154

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29-30(31)27-25-23-21-12-10-8-6-4-2/h11,13,15-16,30H,3-10,12,14,17-29,31H2,1-2H3/b13-11-,16-15-/t30-/m0/s1
InChIKeyMLCOVXGRWPTYKW-VLERFOERSA-N
MW449.81 g/mol
LogP9.67
Rot. Bonds26

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

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine (PubChem CID 56948154) has the molecular formula C30H59NO and a molecular weight of 449.81 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
PubChem CID56948154
Molecular FormulaC30H59NO
Molecular Weight449.81 g/mol
Exact Mass449.46
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCCC
InChIInChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29-30(31)27-25-23-21-12-10-8-6-4-2/h11,13,15-16,30H,3-10,12,14,17-29,31H2,1-2H3/b13-11-,16-15-/t30-/m0/s1
InChIKeyMLCOVXGRWPTYKW-VLERFOERSA-N
XLogP9.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.81
LogP ≤ 59.67
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]dodecan-2-amine?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine (CID 56948154) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCCCC.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine?
The InChIKey is MLCOVXGRWPTYKW-VLERFOERSA-N. The full InChI is InChI=1S/C30H59NO/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-32-29-30(31)27-25-23-21-12-10-8-6-4-2/h11,13,15-16,30H,3-10,12,14,17-29,31H2,1-2H3/b13-11-,16-15-/t30-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]dodecan-2-amine has a molecular weight of 449.81 g/mol, XLogP of 9.67, 26 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]dodecan-2-amine is sourced from PubChem (CID 56948154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).