4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine

C13H19NO — CID 163818541

IUPAC4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine
SMILESNCCCCO/C1=C/C=C\C=C/C=C\C1
InChIInChI=1S/C13H19NO/c14-11-7-8-12-15-13-9-5-3-1-2-4-6-10-13/h1-6,9H,7-8,10-12,14H2/b2-1-,5-3-,6-4-,13-9+
InChIKeyNTKUJTRLYSYSTP-SMFUEERQSA-N
MW205.30 g/mol
LogP2.70
Rot. Bonds5

About 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine

4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine (PubChem CID 163818541) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine.

Molecular Properties

Compound Name4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine
PubChem CID163818541
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine
SMILESNCCCCO/C1=C/C=C\C=C/C=C\C1
InChIInChI=1S/C13H19NO/c14-11-7-8-12-15-13-9-5-3-1-2-4-6-10-13/h1-6,9H,7-8,10-12,14H2/b2-1-,5-3-,6-4-,13-9+
InChIKeyNTKUJTRLYSYSTP-SMFUEERQSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine?
The IUPAC name of 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine (CID 163818541) is 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine.
What is the SMILES notation for 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine?
The canonical SMILES for 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine is NCCCCO/C1=C/C=C\C=C/C=C\C1.
What is the InChIKey of 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine?
The InChIKey is NTKUJTRLYSYSTP-SMFUEERQSA-N. The full InChI is InChI=1S/C13H19NO/c14-11-7-8-12-15-13-9-5-3-1-2-4-6-10-13/h1-6,9H,7-8,10-12,14H2/b2-1-,5-3-,6-4-,13-9+.
What are the key properties of 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine?
4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine has a molecular weight of 205.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z,5Z,7Z)-cyclonona-1,3,5,7-tetraen-1-yl]oxybutan-1-amine is sourced from PubChem (CID 163818541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).