(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol

C11H19NO — CID 159305024

IUPAC(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol
SMILESC=CC(O)/C=C(CC)\N=C(/C)CC
InChIInChI=1S/C11H19NO/c1-5-9(4)12-10(6-2)8-11(13)7-3/h7-8,11,13H,3,5-6H2,1-2,4H3/b10-8-,12-9+
InChIKeyLBURFMULEOBQRJ-XXBUAHSKSA-N
MW181.28 g/mol
LogP2.70
Rot. Bonds5

About (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol

(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol (PubChem CID 159305024) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol
PubChem CID159305024
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol
SMILESC=CC(O)/C=C(CC)\N=C(/C)CC
InChIInChI=1S/C11H19NO/c1-5-9(4)12-10(6-2)8-11(13)7-3/h7-8,11,13H,3,5-6H2,1-2,4H3/b10-8-,12-9+
InChIKeyLBURFMULEOBQRJ-XXBUAHSKSA-N
XLogP2.70
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol?
The IUPAC name of (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol (CID 159305024) is (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol.
What is the SMILES notation for (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol?
The canonical SMILES for (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol is C=CC(O)/C=C(CC)\N=C(/C)CC.
What is the InChIKey of (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol?
The InChIKey is LBURFMULEOBQRJ-XXBUAHSKSA-N. The full InChI is InChI=1S/C11H19NO/c1-5-9(4)12-10(6-2)8-11(13)7-3/h7-8,11,13H,3,5-6H2,1-2,4H3/b10-8-,12-9+.
What are the key properties of (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol?
(4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol has a molecular weight of 181.28 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 (4Z)-5-(butan-2-ylideneamino)hepta-1,4-dien-3-ol is sourced from PubChem (CID 159305024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).