ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one

C16H24O2 — CID 142819942

IUPACethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one
SMILESCC.CC/C=C(/OC1=C(C)C=CCC=C1)C(C)=O
InChIInChI=1S/C14H18O2.C2H6/c1-4-8-14(12(3)15)16-13-10-7-5-6-9-11(13)2;1-2/h6-10H,4-5H2,1-3H3;1-2H3/b14-8+;
InChIKeyVXLXPMJOJSETKK-XHIXCECLSA-N
MW248.37 g/mol
LogP4.70
Rot. Bonds4

About ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one

ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one (PubChem CID 142819942) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one
PubChem CID142819942
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nameethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one
SMILESCC.CC/C=C(/OC1=C(C)C=CCC=C1)C(C)=O
InChIInChI=1S/C14H18O2.C2H6/c1-4-8-14(12(3)15)16-13-10-7-5-6-9-11(13)2;1-2/h6-10H,4-5H2,1-3H3;1-2H3/b14-8+;
InChIKeyVXLXPMJOJSETKK-XHIXCECLSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one?
The IUPAC name of ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one (CID 142819942) is ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one.
What is the SMILES notation for ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one?
The canonical SMILES for ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one is CC.CC/C=C(/OC1=C(C)C=CCC=C1)C(C)=O.
What is the InChIKey of ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one?
The InChIKey is VXLXPMJOJSETKK-XHIXCECLSA-N. The full InChI is InChI=1S/C14H18O2.C2H6/c1-4-8-14(12(3)15)16-13-10-7-5-6-9-11(13)2;1-2/h6-10H,4-5H2,1-3H3;1-2H3/b14-8+;.
What are the key properties of ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one?
ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-(2-methylcyclohepta-1,3,6-trien-1-yl)oxyhex-3-en-2-one is sourced from PubChem (CID 142819942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).