3-(1-aminoethyl)hexa-1,5-dien-3-ol

C8H15NO — CID 139814427

IUPAC3-(1-aminoethyl)hexa-1,5-dien-3-ol
SMILESC=CCC(O)(C=C)C(C)N
InChIInChI=1S/C8H15NO/c1-4-6-8(10,5-2)7(3)9/h4-5,7,10H,1-2,6,9H2,3H3
InChIKeyYSOKHWSQKMXZKW-UHFFFAOYSA-N
MW141.21 g/mol
LogP0.83
Rot. Bonds4

About 3-(1-aminoethyl)hexa-1,5-dien-3-ol

3-(1-aminoethyl)hexa-1,5-dien-3-ol (PubChem CID 139814427) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 3-(1-aminoethyl)hexa-1,5-dien-3-ol.

Molecular Properties

Compound Name3-(1-aminoethyl)hexa-1,5-dien-3-ol
PubChem CID139814427
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name3-(1-aminoethyl)hexa-1,5-dien-3-ol
SMILESC=CCC(O)(C=C)C(C)N
InChIInChI=1S/C8H15NO/c1-4-6-8(10,5-2)7(3)9/h4-5,7,10H,1-2,6,9H2,3H3
InChIKeyYSOKHWSQKMXZKW-UHFFFAOYSA-N
XLogP0.83
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 50.83
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-aminoethyl)hexa-1,5-dien-3-ol?
The IUPAC name of 3-(1-aminoethyl)hexa-1,5-dien-3-ol (CID 139814427) is 3-(1-aminoethyl)hexa-1,5-dien-3-ol.
What is the SMILES notation for 3-(1-aminoethyl)hexa-1,5-dien-3-ol?
The canonical SMILES for 3-(1-aminoethyl)hexa-1,5-dien-3-ol is C=CCC(O)(C=C)C(C)N.
What is the InChIKey of 3-(1-aminoethyl)hexa-1,5-dien-3-ol?
The InChIKey is YSOKHWSQKMXZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c1-4-6-8(10,5-2)7(3)9/h4-5,7,10H,1-2,6,9H2,3H3.
What are the key properties of 3-(1-aminoethyl)hexa-1,5-dien-3-ol?
3-(1-aminoethyl)hexa-1,5-dien-3-ol has a molecular weight of 141.21 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)hexa-1,5-dien-3-ol is sourced from PubChem (CID 139814427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).