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

C28H55NO — CID 56948273

IUPAC(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCC
InChIInChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30-27-28(29)25-23-21-10-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27,29H2,1-2H3/b12-11-,15-14-/t28-/m0/s1
InChIKeyIDQWWQMNLCJWBS-HAYDYOOHSA-N
MW421.75 g/mol
LogP8.89
Rot. Bonds24

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

(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine (PubChem CID 56948273) has the molecular formula C28H55NO and a molecular weight of 421.75 g/mol. Its IUPAC name is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine.

Molecular Properties

Compound Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine
PubChem CID56948273
Molecular FormulaC28H55NO
Molecular Weight421.75 g/mol
Exact Mass421.43
IUPAC Name(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCC
InChIInChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30-27-28(29)25-23-21-10-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27,29H2,1-2H3/b12-11-,15-14-/t28-/m0/s1
InChIKeyIDQWWQMNLCJWBS-HAYDYOOHSA-N
XLogP8.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 58.89
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]decan-2-amine?
The IUPAC name of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine (CID 56948273) is (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine.
What is the SMILES notation for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine?
The canonical SMILES for (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCOC[C@@H](N)CCCCCCCC.
What is the InChIKey of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine?
The InChIKey is IDQWWQMNLCJWBS-HAYDYOOHSA-N. The full InChI is InChI=1S/C28H55NO/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-30-27-28(29)25-23-21-10-8-6-4-2/h11-12,14-15,28H,3-10,13,16-27,29H2,1-2H3/b12-11-,15-14-/t28-/m0/s1.
What are the key properties of (2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine?
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoxy]decan-2-amine has a molecular weight of 421.75 g/mol, XLogP of 8.89, 24 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]decan-2-amine is sourced from PubChem (CID 56948273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).