[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate

C19H28O5 — CID 20714519

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
SMILESCC1(C)COC(C)(CC(=O)OCCC(=O)C2CC3C=CC2C3)OC1
InChIInChI=1S/C19H28O5/c1-18(2)11-23-19(3,24-12-18)10-17(21)22-7-6-16(20)15-9-13-4-5-14(15)8-13/h4-5,13-15H,6-12H2,1-3H3
InChIKeyFJWOHGYCDPNAJN-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.88
Rot. Bonds6

About [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate

[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate (PubChem CID 20714519) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
PubChem CID20714519
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate
SMILESCC1(C)COC(C)(CC(=O)OCCC(=O)C2CC3C=CC2C3)OC1
InChIInChI=1S/C19H28O5/c1-18(2)11-23-19(3,24-12-18)10-17(21)22-7-6-16(20)15-9-13-4-5-14(15)8-13/h4-5,13-15H,6-12H2,1-3H3
InChIKeyFJWOHGYCDPNAJN-UHFFFAOYSA-N
XLogP2.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate (CID 20714519) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate is CC1(C)COC(C)(CC(=O)OCCC(=O)C2CC3C=CC2C3)OC1.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate?
The InChIKey is FJWOHGYCDPNAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-18(2)11-23-19(3,24-12-18)10-17(21)22-7-6-16(20)15-9-13-4-5-14(15)8-13/h4-5,13-15H,6-12H2,1-3H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate has a molecular weight of 336.43 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]hept-5-enyl)-3-oxopropyl] 2-(2,5,5-trimethyl-1,3-dioxan-2-yl)acetate is sourced from PubChem (CID 20714519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).