(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol

C13H21NO — CID 167065376

IUPAC(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol
SMILESC=C/C(=C\C=C(/C=C)NCCCC)CO
InChIInChI=1S/C13H21NO/c1-4-7-10-14-13(6-3)9-8-12(5-2)11-15/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3/b12-8+,13-9+
InChIKeyFOIFUMKDPPKQSE-QHKWOANTSA-N
MW207.32 g/mol
LogP2.55
Rot. Bonds8

About (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol

(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol (PubChem CID 167065376) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol.

Molecular Properties

Compound Name(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol
PubChem CID167065376
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol
SMILESC=C/C(=C\C=C(/C=C)NCCCC)CO
InChIInChI=1S/C13H21NO/c1-4-7-10-14-13(6-3)9-8-12(5-2)11-15/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3/b12-8+,13-9+
InChIKeyFOIFUMKDPPKQSE-QHKWOANTSA-N
XLogP2.55
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol?
The IUPAC name of (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol (CID 167065376) is (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol.
What is the SMILES notation for (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol?
The canonical SMILES for (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol is C=C/C(=C\C=C(/C=C)NCCCC)CO.
What is the InChIKey of (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol?
The InChIKey is FOIFUMKDPPKQSE-QHKWOANTSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-7-10-14-13(6-3)9-8-12(5-2)11-15/h5-6,8-9,14-15H,2-4,7,10-11H2,1H3/b12-8+,13-9+.
What are the key properties of (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol?
(2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(butylamino)-2-ethenylhepta-2,4,6-trien-1-ol is sourced from PubChem (CID 167065376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).