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

C12H19NO — CID 145200826

IUPAC(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane
SMILESCC.CC1NC2=C/C=C\CC/C=C\2O1
InChIInChI=1S/C10H13NO.C2H6/c1-8-11-9-6-4-2-3-5-7-10(9)12-8;1-2/h2,4,6-8,11H,3,5H2,1H3;1-2H3/b4-2-,9-6+,10-7+;
InChIKeySTFQSCBDBQSQFL-OTWIQNSRSA-N
MW193.29 g/mol
LogP3.10
Rot. Bonds

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

(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane (PubChem CID 145200826) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane.

Molecular Properties

Compound Name(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane
PubChem CID145200826
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane
SMILESCC.CC1NC2=C/C=C\CC/C=C\2O1
InChIInChI=1S/C10H13NO.C2H6/c1-8-11-9-6-4-2-3-5-7-10(9)12-8;1-2/h2,4,6-8,11H,3,5H2,1H3;1-2H3/b4-2-,9-6+,10-7+;
InChIKeySTFQSCBDBQSQFL-OTWIQNSRSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ethane;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine
CID 142222903
ethane;(4E,5E)-4-ethylidene-5-propylidene-1,3-oxazolidine
CID 142300254
ethane;(4E,5E)-4-ethylidene-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971050
Ethane;molecular hydrogen;2,3,4,7-tetrahydrocyclohepta[b][1,4]oxazine
CID 143157806
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-2-methyl-5-prop-2-enylidene-1,3-oxazolidine
CID 142971051
(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole
CID 145200827
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;ethane?
The IUPAC name of (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane (CID 145200826) is (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane.
What is the SMILES notation for (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane?
The canonical SMILES for (3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane is CC.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;ethane?
The InChIKey is STFQSCBDBQSQFL-OTWIQNSRSA-N. The full InChI is InChI=1S/C10H13NO.C2H6/c1-8-11-9-6-4-2-3-5-7-10(9)12-8;1-2/h2,4,6-8,11H,3,5H2,1H3;1-2H3/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;ethane?
(3aE,5Z,9E)-2-methyl-2,3,7,8-tetrahydrocycloocta[d][1,3]oxazole;ethane has a molecular weight of 193.29 g/mol, XLogP of 3.10, 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;ethane is sourced from PubChem (CID 145200826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).