3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

C15H27NO — CID 20586400

IUPAC3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCCC(CCC)C1=NOC2C(C)CC(C)C12
InChIInChI=1S/C15H27NO/c1-5-7-12(8-6-2)14-13-10(3)9-11(4)15(13)17-16-14/h10-13,15H,5-9H2,1-4H3
InChIKeyDHBMXIHTYUTBOJ-UHFFFAOYSA-N
MW237.39 g/mol
LogP4.25
Rot. Bonds5

About 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole

3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (PubChem CID 20586400) has the molecular formula C15H27NO and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.

Molecular Properties

Compound Name3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
PubChem CID20586400
Molecular FormulaC15H27NO
Molecular Weight237.39 g/mol
Exact Mass237.21
IUPAC Name3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole
SMILESCCCC(CCC)C1=NOC2C(C)CC(C)C12
InChIInChI=1S/C15H27NO/c1-5-7-12(8-6-2)14-13-10(3)9-11(4)15(13)17-16-14/h10-13,15H,5-9H2,1-4H3
InChIKeyDHBMXIHTYUTBOJ-UHFFFAOYSA-N
XLogP4.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The IUPAC name of 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole (CID 20586400) is 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole.
What is the SMILES notation for 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The canonical SMILES for 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is CCCC(CCC)C1=NOC2C(C)CC(C)C12.
What is the InChIKey of 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
The InChIKey is DHBMXIHTYUTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO/c1-5-7-12(8-6-2)14-13-10(3)9-11(4)15(13)17-16-14/h10-13,15H,5-9H2,1-4H3.
What are the key properties of 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole?
3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole has a molecular weight of 237.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4,6-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole is sourced from PubChem (CID 20586400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).