3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C14H25NO — CID 20586438

IUPAC3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCC(CC)CC1=NOC2C(C)CC(C)C12
InChIInChI=1S/C14H25NO/c1-5-11(6-2)8-12-13-9(3)7-10(4)14(13)16-15-12/h9-11,13-14H,5-8H2,1-4H3
InChIKeyPQKBKMOKXPLWFC-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.86
Rot. Bonds4

About 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 20586438) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID20586438
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCC(CC)CC1=NOC2C(C)CC(C)C12
InChIInChI=1S/C14H25NO/c1-5-11(6-2)8-12-13-9(3)7-10(4)14(13)16-15-12/h9-11,13-14H,5-8H2,1-4H3
InChIKeyPQKBKMOKXPLWFC-UHFFFAOYSA-N
XLogP3.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole with MolForge

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Launch Full Analysis

Related Compounds

5-Methyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 12794218
3-propan-2-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 13791831
(3aR,6aR)-3-hexyl-2-oxido-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-2-ium
CID 101413258
(1R,2S,6S,7S)-5-methyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 102388731
(1R,2S,6S,7S)-5-butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 134896927
(3aR,6aR)-5-ethyl-4,4-difluoro-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole
CID 162594467
5-Butyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 74078466
3-ethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 12252116
3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 13296104
(3aR,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 13296105
3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 20586400
3-butan-2-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
CID 20586401

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 20586438) is 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is CCC(CC)CC1=NOC2C(C)CC(C)C12.
What is the InChIKey of 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is PQKBKMOKXPLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO/c1-5-11(6-2)8-12-13-9(3)7-10(4)14(13)16-15-12/h9-11,13-14H,5-8H2,1-4H3.
What are the key properties of 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 223.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 20586438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).