11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol

C21H33NO — CID 88971947

IUPAC11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol
SMILESC=C(O)CCCCCCCCC(=C)N(c1ccccc1)C(C)C
InChIInChI=1S/C21H33NO/c1-18(2)22(21-16-12-9-13-17-21)19(3)14-10-7-5-6-8-11-15-20(4)23/h9,12-13,16-18,23H,3-8,10-11,14-15H2,1-2H3
InChIKeyGHXUVAISYZSZCK-UHFFFAOYSA-N
MW315.50 g/mol
LogP6.61
Rot. Bonds12

About 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol

11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol (PubChem CID 88971947) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol.

Molecular Properties

Compound Name11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol
PubChem CID88971947
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol
SMILESC=C(O)CCCCCCCCC(=C)N(c1ccccc1)C(C)C
InChIInChI=1S/C21H33NO/c1-18(2)22(21-16-12-9-13-17-21)19(3)14-10-7-5-6-8-11-15-20(4)23/h9,12-13,16-18,23H,3-8,10-11,14-15H2,1-2H3
InChIKeyGHXUVAISYZSZCK-UHFFFAOYSA-N
XLogP6.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol?
The IUPAC name of 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol (CID 88971947) is 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol.
What is the SMILES notation for 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol?
The canonical SMILES for 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol is C=C(O)CCCCCCCCC(=C)N(c1ccccc1)C(C)C.
What is the InChIKey of 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol?
The InChIKey is GHXUVAISYZSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-18(2)22(21-16-12-9-13-17-21)19(3)14-10-7-5-6-8-11-15-20(4)23/h9,12-13,16-18,23H,3-8,10-11,14-15H2,1-2H3.
What are the key properties of 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol?
11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol has a molecular weight of 315.50 g/mol, XLogP of 6.61, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(N-propan-2-ylanilino)dodeca-1,11-dien-2-ol is sourced from PubChem (CID 88971947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).