2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole

C33H56N2O2S — CID 157053102

IUPAC2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(C)CC1CC1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ncco1.CC(C)(C)Cc1nccs1
InChIInChI=1S/C9H14O.C8H13NO.C8H13NS.C8H16/c1-9(2,3)7-8-5-4-6-10-8;2*1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h4-6H,7H2,1-3H3;2*4-5H,6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAALAVHVHFDOMQO-UHFFFAOYSA-N
MW544.89 g/mol
LogP10.70
Rot. Bonds4

About 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole

2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole (PubChem CID 157053102) has the molecular formula C33H56N2O2S and a molecular weight of 544.89 g/mol. Its IUPAC name is 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole.

Molecular Properties

Compound Name2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole
PubChem CID157053102
Molecular FormulaC33H56N2O2S
Molecular Weight544.89 g/mol
Exact Mass544.41
IUPAC Name2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole
SMILESCC(C)(C)CC1CC1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ncco1.CC(C)(C)Cc1nccs1
InChIInChI=1S/C9H14O.C8H13NO.C8H13NS.C8H16/c1-9(2,3)7-8-5-4-6-10-8;2*1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h4-6H,7H2,1-3H3;2*4-5H,6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAALAVHVHFDOMQO-UHFFFAOYSA-N
XLogP10.70
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole?
The IUPAC name of 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole (CID 157053102) is 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole.
What is the SMILES notation for 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole?
The canonical SMILES for 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole is CC(C)(C)CC1CC1.CC(C)(C)Cc1ccco1.CC(C)(C)Cc1ncco1.CC(C)(C)Cc1nccs1.
What is the InChIKey of 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole?
The InChIKey is AALAVHVHFDOMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O.C8H13NO.C8H13NS.C8H16/c1-9(2,3)7-8-5-4-6-10-8;2*1-8(2,3)6-7-9-4-5-10-7;1-8(2,3)6-7-4-5-7/h4-6H,7H2,1-3H3;2*4-5H,6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole?
2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole has a molecular weight of 544.89 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropylcyclopropane;2-(2,2-dimethylpropyl)furan;2-(2,2-dimethylpropyl)-1,3-oxazole;2-(2,2-dimethylpropyl)-1,3-thiazole is sourced from PubChem (CID 157053102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).