ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine

C15H25NO — CID 143698492

IUPACethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine
SMILESC=CC1=C(/C=C\C)CCC2NCCOC12.CC
InChIInChI=1S/C13H19NO.C2H6/c1-3-5-10-6-7-12-13(11(10)4-2)15-9-8-14-12;1-2/h3-5,12-14H,2,6-9H2,1H3;1-2H3/b5-3-;
InChIKeyMHMBSNMICMRMRL-FBZPGIPVSA-N
MW235.37 g/mol
LogP3.22
Rot. Bonds2

About ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine

ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine (PubChem CID 143698492) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Nameethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine
PubChem CID143698492
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Nameethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine
SMILESC=CC1=C(/C=C\C)CCC2NCCOC12.CC
InChIInChI=1S/C13H19NO.C2H6/c1-3-5-10-6-7-12-13(11(10)4-2)15-9-8-14-12;1-2/h3-5,12-14H,2,6-9H2,1H3;1-2H3/b5-3-;
InChIKeyMHMBSNMICMRMRL-FBZPGIPVSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine?
The IUPAC name of ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine (CID 143698492) is ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine.
What is the SMILES notation for ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine?
The canonical SMILES for ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine is C=CC1=C(/C=C\C)CCC2NCCOC12.CC.
What is the InChIKey of ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine?
The InChIKey is MHMBSNMICMRMRL-FBZPGIPVSA-N. The full InChI is InChI=1S/C13H19NO.C2H6/c1-3-5-10-6-7-12-13(11(10)4-2)15-9-8-14-12;1-2/h3-5,12-14H,2,6-9H2,1H3;1-2H3/b5-3-;.
What are the key properties of ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine?
ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine has a molecular weight of 235.37 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-ethenyl-7-[(Z)-prop-1-enyl]-3,4,4a,5,6,8a-hexahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 143698492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).