4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine

C12H21NO — CID 143062739

IUPAC4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine
SMILESC=C/C=C(\C=C)C1CCOCC1.CN
InChIInChI=1S/C11H16O.CH5N/c1-3-5-10(4-2)11-6-8-12-9-7-11;1-2/h3-5,11H,1-2,6-9H2;2H2,1H3/b10-5+;
InChIKeyZRMJMNDEISGFKD-OAZHBLANSA-N
MW195.31 g/mol
LogP2.29
Rot. Bonds3

About 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine

4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine (PubChem CID 143062739) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine.

Molecular Properties

Compound Name4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine
PubChem CID143062739
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine
SMILESC=C/C=C(\C=C)C1CCOCC1.CN
InChIInChI=1S/C11H16O.CH5N/c1-3-5-10(4-2)11-6-8-12-9-7-11;1-2/h3-5,11H,1-2,6-9H2;2H2,1H3/b10-5+;
InChIKeyZRMJMNDEISGFKD-OAZHBLANSA-N
XLogP2.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine?
The IUPAC name of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine (CID 143062739) is 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine.
What is the SMILES notation for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine?
The canonical SMILES for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine is C=C/C=C(\C=C)C1CCOCC1.CN.
What is the InChIKey of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine?
The InChIKey is ZRMJMNDEISGFKD-OAZHBLANSA-N. The full InChI is InChI=1S/C11H16O.CH5N/c1-3-5-10(4-2)11-6-8-12-9-7-11;1-2/h3-5,11H,1-2,6-9H2;2H2,1H3/b10-5+;.
What are the key properties of 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine?
4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine has a molecular weight of 195.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E)-hexa-1,3,5-trien-3-yl]oxane;methanamine is sourced from PubChem (CID 143062739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).