ethane;1-methoxybut-3-en-2-one

C7H14O2 — CID 142342704

IUPACethane;1-methoxybut-3-en-2-one
SMILESC=CC(=O)COC.CC
InChIInChI=1S/C5H8O2.C2H6/c1-3-5(6)4-7-2;1-2/h3H,1,4H2,2H3;1-2H3
InChIKeyHMHDLRLXBPEKNE-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.41
Rot. Bonds3

About ethane;1-methoxybut-3-en-2-one

ethane;1-methoxybut-3-en-2-one (PubChem CID 142342704) has the molecular formula C7H14O2 and a molecular weight of 130.19 g/mol. Its IUPAC name is ethane;1-methoxybut-3-en-2-one.

Molecular Properties

Compound Nameethane;1-methoxybut-3-en-2-one
PubChem CID142342704
Molecular FormulaC7H14O2
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Nameethane;1-methoxybut-3-en-2-one
SMILESC=CC(=O)COC.CC
InChIInChI=1S/C5H8O2.C2H6/c1-3-5(6)4-7-2;1-2/h3H,1,4H2,2H3;1-2H3
InChIKeyHMHDLRLXBPEKNE-UHFFFAOYSA-N
XLogP1.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.41
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

Acetoxymethyl Vinyl Ketone
CID 3574547
1-Methoxy-3-buten-2-one
CID 5314562
3(2H)-Furanone
CID 529536
2-methylene-3(2H)-furanone
CID 124504
Ethyl 2-oxo-3-butenoate
CID 11018884
3-Buten-2-one, 3-methoxy-
CID 11126189
Ethoxybutenone
CID 10931402
1,1-Dimethoxybut-3-en-2-one
CID 22477818
Methoxy-pentenone
CID 123889740
1-(1-Fluoroethoxy)but-3-en-2-one
CID 57676253
1-(Fluoromethoxy)but-3-en-2-one
CID 59816440
2-Oxobut-3-enyl hypofluorite
CID 162215106

Frequently Asked Questions

What is the IUPAC name of ethane;1-methoxybut-3-en-2-one?
The IUPAC name of ethane;1-methoxybut-3-en-2-one (CID 142342704) is ethane;1-methoxybut-3-en-2-one.
What is the SMILES notation for ethane;1-methoxybut-3-en-2-one?
The canonical SMILES for ethane;1-methoxybut-3-en-2-one is C=CC(=O)COC.CC.
What is the InChIKey of ethane;1-methoxybut-3-en-2-one?
The InChIKey is HMHDLRLXBPEKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H6/c1-3-5(6)4-7-2;1-2/h3H,1,4H2,2H3;1-2H3.
What are the key properties of ethane;1-methoxybut-3-en-2-one?
ethane;1-methoxybut-3-en-2-one has a molecular weight of 130.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methoxybut-3-en-2-one is sourced from PubChem (CID 142342704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).