(E)-5,5-difluoropent-3-en-2-one;ethane

C7H12F2O — CID 177000471

IUPAC(E)-5,5-difluoropent-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/C(F)F
InChIInChI=1S/C5H6F2O.C2H6/c1-4(8)2-3-5(6)7;1-2/h2-3,5H,1H3;1-2H3/b3-2+;
InChIKeyATHVVEQAYLOZKC-SQQVDAMQSA-N
MW150.17 g/mol
LogP2.42
Rot. Bonds2

About (E)-5,5-difluoropent-3-en-2-one;ethane

(E)-5,5-difluoropent-3-en-2-one;ethane (PubChem CID 177000471) has the molecular formula C7H12F2O and a molecular weight of 150.17 g/mol. Its IUPAC name is (E)-5,5-difluoropent-3-en-2-one;ethane.

Molecular Properties

Compound Name(E)-5,5-difluoropent-3-en-2-one;ethane
PubChem CID177000471
Molecular FormulaC7H12F2O
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name(E)-5,5-difluoropent-3-en-2-one;ethane
SMILESCC.CC(=O)/C=C/C(F)F
InChIInChI=1S/C5H6F2O.C2H6/c1-4(8)2-3-5(6)7;1-2/h2-3,5H,1H3;1-2H3/b3-2+;
InChIKeyATHVVEQAYLOZKC-SQQVDAMQSA-N
XLogP2.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(E)-hex-3-ene-2,5-dione
CID 5363639
5-methylhex-3-en-2-one;palladium(2+);dichloride
CID 173341273
(E)-5-ethylhept-3-en-2-one
CID 5463478
(E)-2-hydroxy-5-oxohex-3-enal
CID 45085286
5,5-bis(methylsulfanyl)pent-3-en-2-one
CID 171152365
fluoro 4,4-difluorobut-2-enoate
CID 173329149
(1-acetyloxy-4-oxopent-2-enyl) acetate
CID 173409185
5-hydroxyhept-3-en-2-one
CID 74046190
ethane;methane;(E)-pent-3-en-2-one
CID 157296022
N-methyl-N-(1,1,1-trifluoro-5-oxohex-3-en-2-yl)acetamide
CID 142240713

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoropent-3-en-2-one;ethane?
The IUPAC name of (E)-5,5-difluoropent-3-en-2-one;ethane (CID 177000471) is (E)-5,5-difluoropent-3-en-2-one;ethane.
What is the SMILES notation for (E)-5,5-difluoropent-3-en-2-one;ethane?
The canonical SMILES for (E)-5,5-difluoropent-3-en-2-one;ethane is CC.CC(=O)/C=C/C(F)F.
What is the InChIKey of (E)-5,5-difluoropent-3-en-2-one;ethane?
The InChIKey is ATHVVEQAYLOZKC-SQQVDAMQSA-N. The full InChI is InChI=1S/C5H6F2O.C2H6/c1-4(8)2-3-5(6)7;1-2/h2-3,5H,1H3;1-2H3/b3-2+;.
What are the key properties of (E)-5,5-difluoropent-3-en-2-one;ethane?
(E)-5,5-difluoropent-3-en-2-one;ethane has a molecular weight of 150.17 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoropent-3-en-2-one;ethane is sourced from PubChem (CID 177000471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).