(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide

C22H37NO5 — CID 20764157

IUPAC(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide
SMILESCCCCCC(O)/C=C/C1OC2CC(O2)C1C/C=C/CCCC(=O)NCCO
InChIInChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-22(27-19)28-20)10-7-4-5-8-11-21(26)23-14-15-24/h4,7,12-13,17-20,22,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4+,13-12+
InChIKeyIYCATQMDCDYEIY-RTYMFESYSA-N
MW395.54 g/mol
LogP2.84
Rot. Bonds14

About (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide

(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide (PubChem CID 20764157) has the molecular formula C22H37NO5 and a molecular weight of 395.54 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide
PubChem CID20764157
Molecular FormulaC22H37NO5
Molecular Weight395.54 g/mol
Exact Mass395.27
IUPAC Name(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide
SMILESCCCCCC(O)/C=C/C1OC2CC(O2)C1C/C=C/CCCC(=O)NCCO
InChIInChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-22(27-19)28-20)10-7-4-5-8-11-21(26)23-14-15-24/h4,7,12-13,17-20,22,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4+,13-12+
InChIKeyIYCATQMDCDYEIY-RTYMFESYSA-N
XLogP2.84
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide with MolForge

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Related Compounds

7-[(4S)-3-[(3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 90881718
(E)-7-[(1R,2R,3S,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide
CID 166640031
(Z)-7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]-N-propylhept-5-enamide
CID 53477457
(E)-N-(2-hydroxyethyl)-7-[(2R)-5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 171042335
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-propylhept-5-enamide
CID 59891448
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119
(Z)-7-[(1R,3S,4R,5R)-3-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enoic acid
CID 50935421
(Z)-7-[(2R,3R,4R,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]hept-5-enoic acid
CID 129370144
7-[(1S,3R,4S,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]heptanoic acid
CID 102239786
(Z)-7-[(2R,5S)-3-[(E,3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 158420141
7-[3-(3-hydroxyoct-1-enyl)-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 74047087
7-[(1S,2R,5S)-3-[(3S)-3-hydroxyoct-1-enyl]-6-oxabicyclo[3.1.1]heptan-2-yl]hept-5-enoic acid
CID 90849937

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide (CID 20764157) is (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide is CCCCCC(O)/C=C/C1OC2CC(O2)C1C/C=C/CCCC(=O)NCCO.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide?
The InChIKey is IYCATQMDCDYEIY-RTYMFESYSA-N. The full InChI is InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20-16-22(27-19)28-20)10-7-4-5-8-11-21(26)23-14-15-24/h4,7,12-13,17-20,22,24-25H,2-3,5-6,8-11,14-16H2,1H3,(H,23,26)/b7-4+,13-12+.
What are the key properties of (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide?
(E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide has a molecular weight of 395.54 g/mol, XLogP of 2.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-7-[3-[(E)-3-hydroxyoct-1-enyl]-2,6-dioxabicyclo[3.1.1]heptan-4-yl]hept-5-enamide is sourced from PubChem (CID 20764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).