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

C13H23NO — CID 138495595

IUPAC2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/CC1OC(C)C(N)CC1C
InChIInChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+
InChIKeyAOPCQJRVKRSNLB-RMKNXTFCSA-N
MW209.33 g/mol
LogP2.65
Rot. Bonds3

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

2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (PubChem CID 138495595) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.

Molecular Properties

Compound Name2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
PubChem CID138495595
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine
SMILESC=C/C(C)=C/CC1OC(C)C(N)CC1C
InChIInChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+
InChIKeyAOPCQJRVKRSNLB-RMKNXTFCSA-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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Related Compounds

(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-ol
CID 121216137
[(E,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 87266765
[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(E)-3-methyl-4-oxobut-2-enyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[(Z,2S)-5-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;methane
CID 159718434
2,5-dimethyl-4-[(2E)-3-methylpenta-2,4-dienyl]piperidine
CID 143773329
(Z)-N-[2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(3,4,5-trimethyl-3H-1,2,4-triazol-2-yl)pent-2-enamide
CID 138495616
(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine;(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(1,2-oxazol-3-yl)pent-2-enamide;methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-(1,2-oxazol-3-yl)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate;methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate;(Z)-4-(1,2-oxazol-3-yl)pent-2-enoic acid;tritritiophosphane
CID 160997929
(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine;(Z)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-yl]-4-(1,2-oxazol-3-yl)pent-2-enamide;methane;methyl 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-(1,2-oxazol-3-yl)pent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate;methyl 2-[(3R,4R,5R,7S)-5-ethenyl-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate;(Z)-4-(1,2-oxazol-3-yl)pent-2-enoic acid;tritritiophosphane
CID 162054206
(Z)-N-[6-[(2E,4E)-3,6-dimethylocta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide
CID 144618423
tert-butyl N-[(2R,3R,5S,6S)-6-[(2E,4Z)-5-iodo-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]carbamate
CID 134982269
2-[(7S)-5-[(1E,3E)-5-[3,6-dimethyl-5-(methylamino)oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetaldehyde
CID 134550238
(Z,4S)-N-[(2R,3R,5S,6S)-2,5-dimethyl-6-(3-methylbut-2-enyl)oxan-3-yl]-4-hydroxypent-2-enamide
CID 126480989
(2R,3R,6R)-2-methyl-6-prop-2-enyloxan-3-amine
CID 59552180

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The IUPAC name of 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine (CID 138495595) is 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine.
What is the SMILES notation for 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The canonical SMILES for 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is C=C/C(C)=C/CC1OC(C)C(N)CC1C.
What is the InChIKey of 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
The InChIKey is AOPCQJRVKRSNLB-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-9(2)6-7-13-10(3)8-12(14)11(4)15-13/h5-6,10-13H,1,7-8,14H2,2-4H3/b9-6+.
What are the key properties of 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine?
2,5-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 2,5-dimethyl-6-[(2E)-3-methylpenta-2,4-dienyl]oxan-3-amine is sourced from PubChem (CID 138495595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).