(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide

C16H25NO4 — CID 71521889

IUPAC(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide
SMILESC[C@H]1C=C[C@@H](/C=C\CC/C=C/C(=O)NCC(C)(C)O)OO1
InChIInChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18)/b8-6-,9-7+/t13-,14+/m0/s1
InChIKeyUVKRYXUFGIPFLZ-WLGKPCDOSA-N
MW295.38 g/mol
LogP2.04
Rot. Bonds7

About (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide

(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide (PubChem CID 71521889) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide.

Molecular Properties

Compound Name(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide
PubChem CID71521889
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide
SMILESC[C@H]1C=C[C@@H](/C=C\CC/C=C/C(=O)NCC(C)(C)O)OO1
InChIInChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18)/b8-6-,9-7+/t13-,14+/m0/s1
InChIKeyUVKRYXUFGIPFLZ-WLGKPCDOSA-N
XLogP2.04
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide?
The IUPAC name of (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide (CID 71521889) is (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide.
What is the SMILES notation for (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide?
The canonical SMILES for (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide is C[C@H]1C=C[C@@H](/C=C\CC/C=C/C(=O)NCC(C)(C)O)OO1.
What is the InChIKey of (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide?
The InChIKey is UVKRYXUFGIPFLZ-WLGKPCDOSA-N. The full InChI is InChI=1S/C16H25NO4/c1-13-10-11-14(21-20-13)8-6-4-5-7-9-15(18)17-12-16(2,3)19/h6-11,13-14,19H,4-5,12H2,1-3H3,(H,17,18)/b8-6-,9-7+/t13-,14+/m0/s1.
What are the key properties of (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide?
(2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide has a molecular weight of 295.38 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-N-(2-hydroxy-2-methylpropyl)-7-[(3R,6S)-6-methyl-3,6-dihydro-1,2-dioxin-3-yl]hepta-2,6-dienamide is sourced from PubChem (CID 71521889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).