[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

C25H40O4 — CID 18684321

IUPAC[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1C2
InChIInChI=1S/C25H40O4/c1-23(2,3)29-21(26)14-20(18-12-15-7-8-16(18)11-15)28-22(27)19-13-17-9-10-25(19,6)24(17,4)5/h15-20H,7-14H2,1-6H3
InChIKeyPZLZTGFXZWISHQ-UHFFFAOYSA-N
MW404.59 g/mol
LogP5.53
Rot. Bonds5

About [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 18684321) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID18684321
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)CC(OC(=O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1C2
InChIInChI=1S/C25H40O4/c1-23(2,3)29-21(26)14-20(18-12-15-7-8-16(18)11-15)28-22(27)19-13-17-9-10-25(19,6)24(17,4)5/h15-20H,7-14H2,1-6H3
InChIKeyPZLZTGFXZWISHQ-UHFFFAOYSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 18684321) is [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)CC(OC(=O)C1CC2CCC1(C)C2(C)C)C1CC2CCC1C2.
What is the InChIKey of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PZLZTGFXZWISHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-23(2,3)29-21(26)14-20(18-12-15-7-8-16(18)11-15)28-22(27)19-13-17-9-10-25(19,6)24(17,4)5/h15-20H,7-14H2,1-6H3.
What are the key properties of [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
[1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 404.59 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 18684321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).