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

C21H41NO — CID 139392539

IUPAC1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(C)N
InChIInChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h7-8,10-11,21H,3-6,9,12-20,22H2,1-2H3/b8-7-,11-10-
InChIKeyONQQYHJVRULXJN-NQLNTKRDSA-N
MW323.57 g/mol
LogP6.16
Rot. Bonds17

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

1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (PubChem CID 139392539) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.

Molecular Properties

Compound Name1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
PubChem CID139392539
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOCC(C)N
InChIInChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h7-8,10-11,21H,3-6,9,12-20,22H2,1-2H3/b8-7-,11-10-
InChIKeyONQQYHJVRULXJN-NQLNTKRDSA-N
XLogP6.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.16
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 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The IUPAC name of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine (CID 139392539) is 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine.
What is the SMILES notation for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The canonical SMILES for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOCC(C)N.
What is the InChIKey of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
The InChIKey is ONQQYHJVRULXJN-NQLNTKRDSA-N. The full InChI is InChI=1S/C21H41NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22/h7-8,10-11,21H,3-6,9,12-20,22H2,1-2H3/b8-7-,11-10-.
What are the key properties of 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine?
1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine has a molecular weight of 323.57 g/mol, XLogP of 6.16, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9Z,12Z)-octadeca-9,12-dienoxy]propan-2-amine is sourced from PubChem (CID 139392539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).