ethane;1-ethenoxybut-3-en-2-one;methane

C9H18O2 — CID 143706245

IUPACethane;1-ethenoxybut-3-en-2-one;methane
SMILESC.C=COCC(=O)C=C.CC
InChIInChI=1S/C6H8O2.C2H6.CH4/c1-3-6(7)5-8-4-2;1-2;/h3-4H,1-2,5H2;1-2H3;1H4
InChIKeyBPSMWDNOHIANIA-UHFFFAOYSA-N
MW158.24 g/mol
LogP2.56
Rot. Bonds4

About ethane;1-ethenoxybut-3-en-2-one;methane

ethane;1-ethenoxybut-3-en-2-one;methane (PubChem CID 143706245) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is ethane;1-ethenoxybut-3-en-2-one;methane.

Molecular Properties

Compound Nameethane;1-ethenoxybut-3-en-2-one;methane
PubChem CID143706245
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Nameethane;1-ethenoxybut-3-en-2-one;methane
SMILESC.C=COCC(=O)C=C.CC
InChIInChI=1S/C6H8O2.C2H6.CH4/c1-3-6(7)5-8-4-2;1-2;/h3-4H,1-2,5H2;1-2H3;1H4
InChIKeyBPSMWDNOHIANIA-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.56
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'}

Analyze ethane;1-ethenoxybut-3-en-2-one;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methoxy-3-buten-2-one
CID 5314562
Ethoxybutenone
CID 10931402
Fluoroethane;fluoromethane;1-(fluoromethoxy)but-3-en-2-one;1,1,1,2-tetrafluoroethane
CID 91439209
1-Butoxybut-3-en-2-one
CID 15942424
But-3-en-2-one;ethenoxyethane
CID 18988720
1-(2-Oxoethenoxy)but-3-en-2-one
CID 19879811
1-(2,2-Dimethylpropoxy)but-3-en-2-one
CID 20617606
1-Butan-2-yloxybut-3-en-2-one
CID 21020566
3-Methoxypyran-4-one
CID 22645226
2-Methoxypenta-1,4-diene-1,3-dione
CID 57072939
CID 57605224
CID 57605224
1-[2-Methyl-3-(2-oxobut-3-enoxy)propoxy]but-3-en-2-one
CID 57789504

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenoxybut-3-en-2-one;methane?
The IUPAC name of ethane;1-ethenoxybut-3-en-2-one;methane (CID 143706245) is ethane;1-ethenoxybut-3-en-2-one;methane.
What is the SMILES notation for ethane;1-ethenoxybut-3-en-2-one;methane?
The canonical SMILES for ethane;1-ethenoxybut-3-en-2-one;methane is C.C=COCC(=O)C=C.CC.
What is the InChIKey of ethane;1-ethenoxybut-3-en-2-one;methane?
The InChIKey is BPSMWDNOHIANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.C2H6.CH4/c1-3-6(7)5-8-4-2;1-2;/h3-4H,1-2,5H2;1-2H3;1H4.
What are the key properties of ethane;1-ethenoxybut-3-en-2-one;methane?
ethane;1-ethenoxybut-3-en-2-one;methane has a molecular weight of 158.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenoxybut-3-en-2-one;methane is sourced from PubChem (CID 143706245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).