[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C17H28O4 — CID 18336293

IUPAC[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C17H28O4/c1-10-11(2)13-8-12(10)9-14(13)16(19)20-7-6-15(18)21-17(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyJFZFWKOBAMVZEB-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.19
Rot. Bonds4

About [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18336293) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18336293
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OCCC(=O)OC(C)(C)C)C(C2)C1C
InChIInChI=1S/C17H28O4/c1-10-11(2)13-8-12(10)9-14(13)16(19)20-7-6-15(18)21-17(3,4)5/h10-14H,6-9H2,1-5H3
InChIKeyJFZFWKOBAMVZEB-UHFFFAOYSA-N
XLogP3.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate 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-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18336293) is [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OCCC(=O)OC(C)(C)C)C(C2)C1C.
What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JFZFWKOBAMVZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-10-11(2)13-8-12(10)9-14(13)16(19)20-7-6-15(18)21-17(3,4)5/h10-14H,6-9H2,1-5H3.
What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18336293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).