(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol

C18H32N2O2 — CID 145134277

IUPAC(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol
SMILESC=CCCC/C=C(\C=C(\O)C=C)CONCCCCCNC
InChIInChI=1S/C18H32N2O2/c1-4-6-7-9-12-17(15-18(21)5-2)16-22-20-14-11-8-10-13-19-3/h4-5,12,15,19-21H,1-2,6-11,13-14,16H2,3H3/b17-12+,18-15+
InChIKeyMJXCLJNYOLBQSC-NLKSIUOISA-N
MW308.47 g/mol
LogP3.81
Rot. Bonds15

About (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol

(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol (PubChem CID 145134277) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol.

Molecular Properties

Compound Name(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol
PubChem CID145134277
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Name(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol
SMILESC=CCCC/C=C(\C=C(\O)C=C)CONCCCCCNC
InChIInChI=1S/C18H32N2O2/c1-4-6-7-9-12-17(15-18(21)5-2)16-22-20-14-11-8-10-13-19-3/h4-5,12,15,19-21H,1-2,6-11,13-14,16H2,3H3/b17-12+,18-15+
InChIKeyMJXCLJNYOLBQSC-NLKSIUOISA-N
XLogP3.81
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol?
The IUPAC name of (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol (CID 145134277) is (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol.
What is the SMILES notation for (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol?
The canonical SMILES for (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol is C=CCCC/C=C(\C=C(\O)C=C)CONCCCCCNC.
What is the InChIKey of (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol?
The InChIKey is MJXCLJNYOLBQSC-NLKSIUOISA-N. The full InChI is InChI=1S/C18H32N2O2/c1-4-6-7-9-12-17(15-18(21)5-2)16-22-20-14-11-8-10-13-19-3/h4-5,12,15,19-21H,1-2,6-11,13-14,16H2,3H3/b17-12+,18-15+.
What are the key properties of (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol?
(3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol has a molecular weight of 308.47 g/mol, XLogP of 3.81, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-[[5-(methylamino)pentylamino]oxymethyl]undeca-1,3,5,10-tetraen-3-ol is sourced from PubChem (CID 145134277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).