(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole

C13H23NO — CID 139265690

IUPAC(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole
SMILESCCC[C@@]12CCCCC[C@@H]1OC(CC)=N2
InChIInChI=1S/C13H23NO/c1-3-9-13-10-7-5-6-8-11(13)15-12(4-2)14-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyMQIOXPBEOVUUEF-WCQYABFASA-N
MW209.33 g/mol
LogP3.70
Rot. Bonds3

About (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole

(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole (PubChem CID 139265690) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole
PubChem CID139265690
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole
SMILESCCC[C@@]12CCCCC[C@@H]1OC(CC)=N2
InChIInChI=1S/C13H23NO/c1-3-9-13-10-7-5-6-8-11(13)15-12(4-2)14-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyMQIOXPBEOVUUEF-WCQYABFASA-N
XLogP3.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,7aS)-2-phenyl-3a-propyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265682
(3aS,7aS)-2-ethyl-3a-phenyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazole
CID 139265684
1-ethyl-9-oxabicyclo[6.1.0]nonane
CID 19373802
1-propoxy-7-oxabicyclo[4.1.0]heptane
CID 54126480
1-bromo-1-propylcyclohexane
CID 23364805
1-butyl-1-cycloheptylcycloheptane
CID 140610618
1,3-diethyl-1-propylcyclohexadecane
CID 123944709
(3aR,7aS)-N,N,3a-trimethyl-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
CID 15112124
triethoxy-[2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethyl]silane
CID 19366376
1-(1-cyclohexylcyclopentyl)-1-propylcyclohexane
CID 90741869
1-(2-methylpropyl)-7-oxabicyclo[4.1.0]heptane
CID 15441964
1-propylcyclodecane-1,2-diol
CID 173377333

Frequently Asked Questions

What is the IUPAC name of (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole?
The IUPAC name of (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole (CID 139265690) is (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole.
What is the SMILES notation for (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole?
The canonical SMILES for (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole is CCC[C@@]12CCCCC[C@@H]1OC(CC)=N2.
What is the InChIKey of (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole?
The InChIKey is MQIOXPBEOVUUEF-WCQYABFASA-N. The full InChI is InChI=1S/C13H23NO/c1-3-9-13-10-7-5-6-8-11(13)15-12(4-2)14-13/h11H,3-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole?
(3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole has a molecular weight of 209.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aS)-2-ethyl-3a-propyl-4,5,6,7,8,8a-hexahydrocyclohepta[d][1,3]oxazole is sourced from PubChem (CID 139265690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).