(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole

C10H13NO — CID 145200827

IUPAC(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole
SMILESCC1NC2=C/C=C\CC/C=C\2O1
InChIInChI=1S/C10H13NO/c1-8-11-9-6-4-2-3-5-7-10(9)12-8/h2,4,6-8,11H,3,5H2,1H3/b4-2-,9-6+,10-7+
InChIKeyFLSXYKIBFKUUJG-RFAKTJSOSA-N
MW163.22 g/mol
LogP2.07
Rot. Bonds

About (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole

(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole (PubChem CID 145200827) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole
PubChem CID145200827
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole
SMILESCC1NC2=C/C=C\CC/C=C\2O1
InChIInChI=1S/C10H13NO/c1-8-11-9-6-4-2-3-5-7-10(9)12-8/h2,4,6-8,11H,3,5H2,1H3/b4-2-,9-6+,10-7+
InChIKeyFLSXYKIBFKUUJG-RFAKTJSOSA-N
XLogP2.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971050
(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane
CID 145200826
Ethane;2,3,5,6-tetrahydro-1,3-benzoxazole
CID 145267149
(4E)-2-methyl-4-(3-methylbut-2-enylidene)-5-methylidene-1,3-oxazolidine
CID 155347226
ethane;6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine;molecular hydrogen
CID 155572399
(3aE,9E)-6-methyl-2,3-dihydrocycloocta[d][1,3]oxazole
CID 173687881
(5Z,7Z)-2-methyl-2,3-dihydrocycloocta[d][1,3]oxazole
CID 173959728
(2E,4E,6E)-4-[(3R)-pyrrolidin-3-yl]oxydeca-2,4,6-trien-3-amine
CID 176561434
(4E,5E)-4-ethylidene-5-propylidene-1,3-oxazolidine
CID 142300255
(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971051
6-ethoxy-N-ethylcyclohexa-1,5-dien-1-amine
CID 155572400

Frequently Asked Questions

What is the IUPAC name of (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole?
The IUPAC name of (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole (CID 145200827) is (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole.
What is the SMILES notation for (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole?
The canonical SMILES for (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole is CC1NC2=C/C=C\CC/C=C\2O1.
What is the InChIKey of (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole?
The InChIKey is FLSXYKIBFKUUJG-RFAKTJSOSA-N. The full InChI is InChI=1S/C10H13NO/c1-8-11-9-6-4-2-3-5-7-10(9)12-8/h2,4,6-8,11H,3,5H2,1H3/b4-2-,9-6+,10-7+.
What are the key properties of (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole?
(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole has a molecular weight of 163.22 g/mol, XLogP of 2.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole is sourced from PubChem (CID 145200827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).