3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol

C9H17NO — CID 139814419

IUPAC3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol
SMILESC=CCC(O)(C=C)C(C)NC
InChIInChI=1S/C9H17NO/c1-5-7-9(11,6-2)8(3)10-4/h5-6,8,10-11H,1-2,7H2,3-4H3
InChIKeyDKWJLAQMWAAYSV-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.09
Rot. Bonds5

About 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol

3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol (PubChem CID 139814419) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol.

Molecular Properties

Compound Name3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol
PubChem CID139814419
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol
SMILESC=CCC(O)(C=C)C(C)NC
InChIInChI=1S/C9H17NO/c1-5-7-9(11,6-2)8(3)10-4/h5-6,8,10-11H,1-2,7H2,3-4H3
InChIKeyDKWJLAQMWAAYSV-UHFFFAOYSA-N
XLogP1.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol?
The IUPAC name of 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol (CID 139814419) is 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol.
What is the SMILES notation for 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol?
The canonical SMILES for 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol is C=CCC(O)(C=C)C(C)NC.
What is the InChIKey of 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol?
The InChIKey is DKWJLAQMWAAYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-5-7-9(11,6-2)8(3)10-4/h5-6,8,10-11H,1-2,7H2,3-4H3.
What are the key properties of 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol?
3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol has a molecular weight of 155.24 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(methylamino)ethyl]hexa-1,5-dien-3-ol is sourced from PubChem (CID 139814419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).