4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal

C11H16O3 — CID 134893579

IUPAC4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
SMILESC=CCCC1(C)OC1C(=O)CCC=O
InChIInChI=1S/C11H16O3/c1-3-4-7-11(2)10(14-11)9(13)6-5-8-12/h3,8,10H,1,4-7H2,2H3
InChIKeyCCCUJCMGTNYFAU-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.66
Rot. Bonds7

About 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal

4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal (PubChem CID 134893579) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal.

Molecular Properties

Compound Name4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
PubChem CID134893579
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
SMILESC=CCCC1(C)OC1C(=O)CCC=O
InChIInChI=1S/C11H16O3/c1-3-4-7-11(2)10(14-11)9(13)6-5-8-12/h3,8,10H,1,4-7H2,2H3
InChIKeyCCCUJCMGTNYFAU-UHFFFAOYSA-N
XLogP1.66
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-oct-7-enyloxirane-2-carbaldehyde
CID 124702562
1-(3-But-3-enyl-3-methyloxiran-2-yl)propan-1-one
CID 10773421
1-(3-But-3-enyl-3-methyloxiran-2-yl)-2,2-dimethylpropan-1-one
CID 10821734
1-(3-But-3-enyl-3-methyloxiran-2-yl)pent-4-en-1-one
CID 15359266
1-(3-But-3-enyl-3-methyloxiran-2-yl)-3-methylbut-3-en-1-one
CID 15359269
1-[(2S,3R)-3-but-3-enyl-3-methyloxiran-2-yl]-2-methylpropan-1-one
CID 10535439
1-(3-But-3-enyl-3-methyloxiran-2-yl)-2-methylpropan-1-one
CID 10821303
1-(3-But-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one
CID 15359264
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)pent-4-en-1-one
CID 15359265
(2R,5R)-5-methyl-5-[(2R)-2-methylbut-3-enyl]oxolane-2-carbaldehyde
CID 101133084
1-[(3S)-3-but-3-enyl-3-methyloxiran-2-yl]propan-1-one
CID 101708269
1-[(3R)-3-but-3-enyl-3-methyloxiran-2-yl]propan-1-one
CID 101708270

Frequently Asked Questions

What is the IUPAC name of 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal?
The IUPAC name of 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal (CID 134893579) is 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal.
What is the SMILES notation for 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal?
The canonical SMILES for 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal is C=CCCC1(C)OC1C(=O)CCC=O.
What is the InChIKey of 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal?
The InChIKey is CCCUJCMGTNYFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-7-11(2)10(14-11)9(13)6-5-8-12/h3,8,10H,1,4-7H2,2H3.
What are the key properties of 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal?
4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal has a molecular weight of 196.25 g/mol, XLogP of 1.66, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-but-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal is sourced from PubChem (CID 134893579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).