(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine

C28H55NO — CID 88559669

IUPAC(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCC)NC
InChIInChI=1S/C28H55NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h11-12,14-15,28-29H,4-10,13,16-27H2,1-3H3/b12-11-,15-14-/t28-/m1/s1
InChIKeyROBLYQWCGQITSW-OWYZKHJNSA-N
MW421.75 g/mol
LogP8.77
Rot. Bonds24

About (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine

(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine (PubChem CID 88559669) has the molecular formula C28H55NO and a molecular weight of 421.75 g/mol. Its IUPAC name is (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine.

Molecular Properties

Compound Name(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine
PubChem CID88559669
Molecular FormulaC28H55NO
Molecular Weight421.75 g/mol
Exact Mass421.43
IUPAC Name(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCC)NC
InChIInChI=1S/C28H55NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h11-12,14-15,28-29H,4-10,13,16-27H2,1-3H3/b12-11-,15-14-/t28-/m1/s1
InChIKeyROBLYQWCGQITSW-OWYZKHJNSA-N
XLogP8.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 58.77
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 (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine?
The IUPAC name of (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine (CID 88559669) is (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine.
What is the SMILES notation for (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine?
The canonical SMILES for (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCCCC[C@H](COCCCCCC)NC.
What is the InChIKey of (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine?
The InChIKey is ROBLYQWCGQITSW-OWYZKHJNSA-N. The full InChI is InChI=1S/C28H55NO/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(29-3)27-30-26-24-9-7-5-2/h11-12,14-15,28-29H,4-10,13,16-27H2,1-3H3/b12-11-,15-14-/t28-/m1/s1.
What are the key properties of (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine?
(2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine has a molecular weight of 421.75 g/mol, XLogP of 8.77, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,12Z,15Z)-1-hexoxy-N-methylhenicosa-12,15-dien-2-amine is sourced from PubChem (CID 88559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).