(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol

C15H27NO3 — CID 130373186

IUPAC(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol
SMILESC/C=C(\C=C(/C)C(O)CCN)OCC1CCCCO1
InChIInChI=1S/C15H27NO3/c1-3-13(10-12(2)15(17)7-8-16)19-11-14-6-4-5-9-18-14/h3,10,14-15,17H,4-9,11,16H2,1-2H3/b12-10+,13-3+
InChIKeyAQBLXGNVGLXVRT-GKDRFZLCSA-N
MW269.38 g/mol
LogP2.13
Rot. Bonds7

About (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol

(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol (PubChem CID 130373186) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol.

Molecular Properties

Compound Name(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol
PubChem CID130373186
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol
SMILESC/C=C(\C=C(/C)C(O)CCN)OCC1CCCCO1
InChIInChI=1S/C15H27NO3/c1-3-13(10-12(2)15(17)7-8-16)19-11-14-6-4-5-9-18-14/h3,10,14-15,17H,4-9,11,16H2,1-2H3/b12-10+,13-3+
InChIKeyAQBLXGNVGLXVRT-GKDRFZLCSA-N
XLogP2.13
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.13
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 (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol?
The IUPAC name of (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol (CID 130373186) is (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol.
What is the SMILES notation for (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol?
The canonical SMILES for (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol is C/C=C(\C=C(/C)C(O)CCN)OCC1CCCCO1.
What is the InChIKey of (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol?
The InChIKey is AQBLXGNVGLXVRT-GKDRFZLCSA-N. The full InChI is InChI=1S/C15H27NO3/c1-3-13(10-12(2)15(17)7-8-16)19-11-14-6-4-5-9-18-14/h3,10,14-15,17H,4-9,11,16H2,1-2H3/b12-10+,13-3+.
What are the key properties of (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol?
(4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol has a molecular weight of 269.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-1-amino-4-methyl-6-(oxan-2-ylmethoxy)octa-4,6-dien-3-ol is sourced from PubChem (CID 130373186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).