1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol

C13H25NO3 — CID 130372927

IUPAC1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol
SMILESC/C=C(\C=C(/C)OCCN)OCC(O)C(C)C
InChIInChI=1S/C13H25NO3/c1-5-12(8-11(4)16-7-6-14)17-9-13(15)10(2)3/h5,8,10,13,15H,6-7,9,14H2,1-4H3/b11-8+,12-5+
InChIKeyXAAXKNBNRVFSIC-OEBNHILSSA-N
MW243.35 g/mol
LogP1.80
Rot. Bonds8

About 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol

1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol (PubChem CID 130372927) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol
PubChem CID130372927
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol
SMILESC/C=C(\C=C(/C)OCCN)OCC(O)C(C)C
InChIInChI=1S/C13H25NO3/c1-5-12(8-11(4)16-7-6-14)17-9-13(15)10(2)3/h5,8,10,13,15H,6-7,9,14H2,1-4H3/b11-8+,12-5+
InChIKeyXAAXKNBNRVFSIC-OEBNHILSSA-N
XLogP1.80
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol?
The IUPAC name of 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol (CID 130372927) is 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol.
What is the SMILES notation for 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol?
The canonical SMILES for 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol is C/C=C(\C=C(/C)OCCN)OCC(O)C(C)C.
What is the InChIKey of 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol?
The InChIKey is XAAXKNBNRVFSIC-OEBNHILSSA-N. The full InChI is InChI=1S/C13H25NO3/c1-5-12(8-11(4)16-7-6-14)17-9-13(15)10(2)3/h5,8,10,13,15H,6-7,9,14H2,1-4H3/b11-8+,12-5+.
What are the key properties of 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol?
1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol has a molecular weight of 243.35 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-(2-aminoethoxy)hexa-2,4-dien-3-yl]oxy-3-methylbutan-2-ol is sourced from PubChem (CID 130372927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).