1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one

C12H20O3 — CID 116748886

IUPAC1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one
SMILESCCOC1(C(=O)C=C(C)C)CCOCC1
InChIInChI=1S/C12H20O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h9H,4-8H2,1-3H3
InChIKeyRSUVUBBFHLBIQN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.11
Rot. Bonds4

About 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one

1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one (PubChem CID 116748886) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one
PubChem CID116748886
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one
SMILESCCOC1(C(=O)C=C(C)C)CCOCC1
InChIInChI=1S/C12H20O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h9H,4-8H2,1-3H3
InChIKeyRSUVUBBFHLBIQN-UHFFFAOYSA-N
XLogP2.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxyoxane-4-carboxylic acid
CID 78969464
ethyl 4-(4-ethoxyoxan-4-yl)-4-oxobutanoate
CID 116774928
1-(4-ethoxyoxan-4-yl)-2-methylpentan-1-one
CID 107896407
1-(1-methoxycyclopentyl)-3-methylbut-2-en-1-one
CID 104610255
1-(4-ethoxyoxan-4-yl)-4-methoxybutan-1-one
CID 114854416
ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
CID 76623261
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
(3,5-dimethoxyphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 116748922
1-ethoxycyclopropane-1-carbonyl chloride
CID 45081272
2-(3-ethoxyoxolan-3-yl)acetaldehyde
CID 105430914
1-(4-propoxyoxan-4-yl)propan-1-one
CID 83226055
(2,6-dimethoxyphenyl)-(4-ethoxyoxan-4-yl)methanone
CID 116810111

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one (CID 116748886) is 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one is CCOC1(C(=O)C=C(C)C)CCOCC1.
What is the InChIKey of 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one?
The InChIKey is RSUVUBBFHLBIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h9H,4-8H2,1-3H3.
What are the key properties of 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one?
1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyoxan-4-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 116748886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).