4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H25NO3 — CID 67740726

IUPAC4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC(C1CCC(O)CC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H25NO3/c1-2-3-15(11-6-8-14(21)9-7-11)20-18(22)16-12-4-5-13(10-12)17(16)19(20)23/h2,4-5,11-17,21H,1,3,6-10H2
InChIKeyAZKJKLRZQXIBRM-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.29
Rot. Bonds4

About 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 67740726) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID67740726
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCC(C1CCC(O)CC1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C19H25NO3/c1-2-3-15(11-6-8-14(21)9-7-11)20-18(22)16-12-4-5-13(10-12)17(16)19(20)23/h2,4-5,11-17,21H,1,3,6-10H2
InChIKeyAZKJKLRZQXIBRM-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 67740726) is 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC(C1CCC(O)CC1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is AZKJKLRZQXIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-2-3-15(11-6-8-14(21)9-7-11)20-18(22)16-12-4-5-13(10-12)17(16)19(20)23/h2,4-5,11-17,21H,1,3,6-10H2.
What are the key properties of 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 315.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxycyclohexyl)but-3-enyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 67740726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).