ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one

C16H20O2 — CID 91253043

IUPACethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
SMILESCC.CC(=O)C=Cc1ccccc1C=CC(C)=O
InChIInChI=1S/C14H14O2.C2H6/c1-11(15)7-9-13-5-3-4-6-14(13)10-8-12(2)16;1-2/h3-10H,1-2H3;1-2H3
InChIKeyVBBFOFPJOROSBO-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.92
Rot. Bonds4

About ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one

ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one (PubChem CID 91253043) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Nameethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
PubChem CID91253043
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nameethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one
SMILESCC.CC(=O)C=Cc1ccccc1C=CC(C)=O
InChIInChI=1S/C14H14O2.C2H6/c1-11(15)7-9-13-5-3-4-6-14(13)10-8-12(2)16;1-2/h3-10H,1-2H3;1-2H3
InChIKeyVBBFOFPJOROSBO-UHFFFAOYSA-N
XLogP3.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.92
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

(E)-4-(2-hydroxyphenyl)but-3-en-2-one
CID 5356585
(E)-3-[2-[(E)-3-oxobut-1-enyl]phenyl]prop-2-enal
CID 101375200
(Z)-4-(2-chlorophenyl)but-3-en-2-one
CID 23273586
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
(E)-4-(2-benzoylphenyl)but-3-en-2-one
CID 135039520
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(E)-4-[2-[dibromo(methyl)-λ4-tellanyl]phenyl]but-3-en-2-one
CID 135051631
(E)-4-(3-bromo-2-hydroxyphenyl)but-3-en-2-one
CID 147171845
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
disodium;3-[2-(2-carboxylatoethenyl)phenyl]prop-2-enoate
CID 163359031
(E)-4-(2-prop-2-ynoxyphenyl)but-3-en-2-one
CID 15419007
4-[2-[(E)-3-oxobut-1-enyl]phenyl]but-2-ynoic acid
CID 122223275

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one?
The IUPAC name of ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one (CID 91253043) is ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one.
What is the SMILES notation for ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one?
The canonical SMILES for ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one is CC.CC(=O)C=Cc1ccccc1C=CC(C)=O.
What is the InChIKey of ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one?
The InChIKey is VBBFOFPJOROSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.C2H6/c1-11(15)7-9-13-5-3-4-6-14(13)10-8-12(2)16;1-2/h3-10H,1-2H3;1-2H3.
What are the key properties of ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one?
ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one has a molecular weight of 244.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(3-oxobut-1-enyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 91253043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).