3-prop-2-enoxybut-3-en-2-one

C7H10O2 — CID 71774350

IUPAC3-prop-2-enoxybut-3-en-2-one
SMILESC=CCOC(=C)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-5-9-7(3)6(2)8/h4H,1,3,5H2,2H3
InChIKeyIWWOVPAWPBRCFL-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.29
Rot. Bonds4

About 3-prop-2-enoxybut-3-en-2-one

3-prop-2-enoxybut-3-en-2-one (PubChem CID 71774350) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-prop-2-enoxybut-3-en-2-one.

Molecular Properties

Compound Name3-prop-2-enoxybut-3-en-2-one
PubChem CID71774350
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-prop-2-enoxybut-3-en-2-one
SMILESC=CCOC(=C)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-5-9-7(3)6(2)8/h4H,1,3,5H2,2H3
InChIKeyIWWOVPAWPBRCFL-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyethoxy)but-3-en-2-one
CID 71774845
CID 102351890
CID 102351890
2-fluoro-3-prop-2-enoxybuta-1,3-diene
CID 12036164
propan-2-one;prop-2-enyl propanoate
CID 174904905
4-prop-2-enoxypent-3-en-2-one
CID 71367685
butan-2-one;prop-2-enyl acetate
CID 118347758
prop-2-enyl 2-methylidenebutanoate
CID 12684713
prop-2-enyl 2-(acetyloxymethyl)prop-2-enoate
CID 87121209
bis(prop-2-enyl) carbonate;ethene
CID 87465968
ethoxyethane;prop-2-enyl 2-methylprop-2-enoate
CID 87074537
3-(2,2,2-trifluoroethoxy)but-3-en-2-one
CID 71773825
prop-2-enyl 2-aminopropanoate
CID 91515395

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enoxybut-3-en-2-one?
The IUPAC name of 3-prop-2-enoxybut-3-en-2-one (CID 71774350) is 3-prop-2-enoxybut-3-en-2-one.
What is the SMILES notation for 3-prop-2-enoxybut-3-en-2-one?
The canonical SMILES for 3-prop-2-enoxybut-3-en-2-one is C=CCOC(=C)C(C)=O.
What is the InChIKey of 3-prop-2-enoxybut-3-en-2-one?
The InChIKey is IWWOVPAWPBRCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-5-9-7(3)6(2)8/h4H,1,3,5H2,2H3.
What are the key properties of 3-prop-2-enoxybut-3-en-2-one?
3-prop-2-enoxybut-3-en-2-one has a molecular weight of 126.15 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enoxybut-3-en-2-one is sourced from PubChem (CID 71774350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).