5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

C13H23NO — CID 153419110

IUPAC5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/CC1OCC(N)CC1(C)C
InChIInChI=1S/C13H23NO/c1-5-10(2)6-7-12-13(3,4)8-11(14)9-15-12/h5-6,11-12H,1,7-9,14H2,2-4H3/b10-6+
InChIKeyKLPGCABTJUESSA-UXBLZVDNSA-N
MW209.33 g/mol
LogP2.65
Rot. Bonds3

About 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine

5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (PubChem CID 153419110) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
PubChem CID153419110
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/CC1OCC(N)CC1(C)C
InChIInChI=1S/C13H23NO/c1-5-10(2)6-7-12-13(3,4)8-11(14)9-15-12/h5-6,11-12H,1,7-9,14H2,2-4H3/b10-6+
InChIKeyKLPGCABTJUESSA-UXBLZVDNSA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.65
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 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The IUPAC name of 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (CID 153419110) is 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.
What is the SMILES notation for 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The canonical SMILES for 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is C=C/C(C)=C/CC1OCC(N)CC1(C)C.
What is the InChIKey of 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The InChIKey is KLPGCABTJUESSA-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-10(2)6-7-12-13(3,4)8-11(14)9-15-12/h5-6,11-12H,1,7-9,14H2,2-4H3/b10-6+.
What are the key properties of 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine has a molecular weight of 209.33 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is sourced from PubChem (CID 153419110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).