2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol

C23H39NO — CID 135258210

IUPAC2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol
SMILESC=C/C=C\C(=C/C(C)C/C=C/C)C1(O)CCCCCCC1CN(C)C
InChIInChI=1S/C23H39NO/c1-6-8-14-20(3)18-21(15-9-7-2)23(25)17-13-11-10-12-16-22(23)19-24(4)5/h6-9,15,18,20,22,25H,2,10-14,16-17,19H2,1,3-5H3/b8-6+,15-9-,21-18+
InChIKeyZTZAHOSKRMLTMQ-FKFHKJQUSA-N
MW345.57 g/mol
LogP5.52
Rot. Bonds8

About 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol

2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol (PubChem CID 135258210) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol
PubChem CID135258210
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol
SMILESC=C/C=C\C(=C/C(C)C/C=C/C)C1(O)CCCCCCC1CN(C)C
InChIInChI=1S/C23H39NO/c1-6-8-14-20(3)18-21(15-9-7-2)23(25)17-13-11-10-12-16-22(23)19-24(4)5/h6-9,15,18,20,22,25H,2,10-14,16-17,19H2,1,3-5H3/b8-6+,15-9-,21-18+
InChIKeyZTZAHOSKRMLTMQ-FKFHKJQUSA-N
XLogP5.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol?
The IUPAC name of 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol (CID 135258210) is 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol.
What is the SMILES notation for 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol?
The canonical SMILES for 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol is C=C/C=C\C(=C/C(C)C/C=C/C)C1(O)CCCCCCC1CN(C)C.
What is the InChIKey of 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol?
The InChIKey is ZTZAHOSKRMLTMQ-FKFHKJQUSA-N. The full InChI is InChI=1S/C23H39NO/c1-6-8-14-20(3)18-21(15-9-7-2)23(25)17-13-11-10-12-16-22(23)19-24(4)5/h6-9,15,18,20,22,25H,2,10-14,16-17,19H2,1,3-5H3/b8-6+,15-9-,21-18+.
What are the key properties of 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol?
2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol has a molecular weight of 345.57 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-1-[(3Z,5E,9E)-7-methylundeca-1,3,5,9-tetraen-5-yl]cyclooctan-1-ol is sourced from PubChem (CID 135258210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).