7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole

C18H25NO — CID 143743835

IUPAC7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole
SMILESC=CC1=C(/C=C\C)C2CN(C)CC2C(C)=C(/C=C\C)O1
InChIInChI=1S/C18H25NO/c1-6-9-14-16-12-19(5)11-15(16)13(4)18(10-7-2)20-17(14)8-3/h6-10,15-16H,3,11-12H2,1-2,4-5H3/b9-6-,10-7-
InChIKeyCQQBVIXORASXED-LFPVQMOXSA-N
MW271.40 g/mol
LogP4.06
Rot. Bonds3

About 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole

7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole (PubChem CID 143743835) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole
PubChem CID143743835
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole
SMILESC=CC1=C(/C=C\C)C2CN(C)CC2C(C)=C(/C=C\C)O1
InChIInChI=1S/C18H25NO/c1-6-9-14-16-12-19(5)11-15(16)13(4)18(10-7-2)20-17(14)8-3/h6-10,15-16H,3,11-12H2,1-2,4-5H3/b9-6-,10-7-
InChIKeyCQQBVIXORASXED-LFPVQMOXSA-N
XLogP4.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole?
The IUPAC name of 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole (CID 143743835) is 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole.
What is the SMILES notation for 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole?
The canonical SMILES for 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole is C=CC1=C(/C=C\C)C2CN(C)CC2C(C)=C(/C=C\C)O1.
What is the InChIKey of 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole?
The InChIKey is CQQBVIXORASXED-LFPVQMOXSA-N. The full InChI is InChI=1S/C18H25NO/c1-6-9-14-16-12-19(5)11-15(16)13(4)18(10-7-2)20-17(14)8-3/h6-10,15-16H,3,11-12H2,1-2,4-5H3/b9-6-,10-7-.
What are the key properties of 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole?
7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole has a molecular weight of 271.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenyl-2,4-dimethyl-5,8-bis[(Z)-prop-1-enyl]-1,3,3a,8a-tetrahydrooxepino[4,5-c]pyrrole is sourced from PubChem (CID 143743835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).