ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one

C17H28O2 — CID 161480894

IUPACethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
SMILESC.C=C(C)C(C)=O.CC.CCC(=O)c1ccccc1
InChIInChI=1S/C9H10O.C5H8O.C2H6.CH4/c1-2-9(10)8-6-4-3-5-7-8;1-4(2)5(3)6;1-2;/h3-7H,2H2,1H3;1H2,2-3H3;1-2H3;1H4
InChIKeyWEILJSVJDUMMHN-UHFFFAOYSA-N
MW264.41 g/mol
LogP5.09
Rot. Bonds3

About ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one

ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one (PubChem CID 161480894) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one.

Molecular Properties

Compound Nameethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
PubChem CID161480894
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one
SMILESC.C=C(C)C(C)=O.CC.CCC(=O)c1ccccc1
InChIInChI=1S/C9H10O.C5H8O.C2H6.CH4/c1-2-9(10)8-6-4-3-5-7-8;1-4(2)5(3)6;1-2;/h3-7H,2H2,1H3;1H2,2-3H3;1-2H3;1H4
InChIKeyWEILJSVJDUMMHN-UHFFFAOYSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.41
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one?
The IUPAC name of ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one (CID 161480894) is ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one.
What is the SMILES notation for ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one?
The canonical SMILES for ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one is C.C=C(C)C(C)=O.CC.CCC(=O)c1ccccc1.
What is the InChIKey of ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one?
The InChIKey is WEILJSVJDUMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O.C5H8O.C2H6.CH4/c1-2-9(10)8-6-4-3-5-7-8;1-4(2)5(3)6;1-2;/h3-7H,2H2,1H3;1H2,2-3H3;1-2H3;1H4.
What are the key properties of ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one?
ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one has a molecular weight of 264.41 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;3-methylbut-3-en-2-one;1-phenylpropan-1-one is sourced from PubChem (CID 161480894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).