(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol

C14H21NO — CID 155184988

IUPAC(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(O)\C(=C/C)CNC(/C=C\C)=C/C
InChIInChI=1S/C14H21NO/c1-5-9-13(8-4)15-11-12(7-3)14(16)10-6-2/h5-10,15-16H,2,11H2,1,3-4H3/b9-5-,12-7-,13-8+,14-10+
InChIKeyUBKMAOSAIMMJRB-HEYSYOMWSA-N
MW219.33 g/mol
LogP3.63
Rot. Bonds6

About (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol

(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol (PubChem CID 155184988) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol
PubChem CID155184988
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol
SMILESC=C/C=C(O)\C(=C/C)CNC(/C=C\C)=C/C
InChIInChI=1S/C14H21NO/c1-5-9-13(8-4)15-11-12(7-3)14(16)10-6-2/h5-10,15-16H,2,11H2,1,3-4H3/b9-5-,12-7-,13-8+,14-10+
InChIKeyUBKMAOSAIMMJRB-HEYSYOMWSA-N
XLogP3.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol (CID 155184988) is (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol is C=C/C=C(O)\C(=C/C)CNC(/C=C\C)=C/C.
What is the InChIKey of (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol?
The InChIKey is UBKMAOSAIMMJRB-HEYSYOMWSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-9-13(8-4)15-11-12(7-3)14(16)10-6-2/h5-10,15-16H,2,11H2,1,3-4H3/b9-5-,12-7-,13-8+,14-10+.
What are the key properties of (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol?
(3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol has a molecular weight of 219.33 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-[[[(2E,4Z)-hexa-2,4-dien-3-yl]amino]methyl]hepta-1,3,5-trien-4-ol is sourced from PubChem (CID 155184988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).