1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one

C11H16O2 — CID 15359264

IUPAC1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one
SMILESC=CCCC1(C)OC1C(=O)CC=C
InChIInChI=1S/C11H16O2/c1-4-6-8-11(3)10(13-11)9(12)7-5-2/h4-5,10H,1-2,6-8H2,3H3
InChIKeyKFSIPRKRXYOFQR-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.26
Rot. Bonds6

About 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one

1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one (PubChem CID 15359264) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one
PubChem CID15359264
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one
SMILESC=CCCC1(C)OC1C(=O)CC=C
InChIInChI=1S/C11H16O2/c1-4-6-8-11(3)10(13-11)9(12)7-5-2/h4-5,10H,1-2,6-8H2,3H3
InChIKeyKFSIPRKRXYOFQR-UHFFFAOYSA-N
XLogP2.26
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Epoxyartemisia ketone
CID 11816089
1-[(2S)-3,3-dimethyloxiran-2-yl]-2,2-dimethylbut-3-en-1-one
CID 163189390
Ethanone, 1-[3-methyl-3-(4-methyl-3-pentenyl)oxiranyl]-
CID 536459
1-(3-But-3-enyloxiran-2-yl)ethanone
CID 10630577
1-[(2S,3R)-3-but-3-enyloxiran-2-yl]ethanone
CID 93497905
4-(3-But-3-enyl-3-methyloxiran-2-yl)-4-oxobutanal
CID 134893579
1-[(2R,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]ethanone
CID 639017
1-(3-But-3-enyl-3-methyloxiran-2-yl)ethanone
CID 10487078
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10487079
1-(3-Methyl-3-prop-2-enyloxiran-2-yl)ethanone
CID 10510940
2,2-Dimethyl-1-(3-methyl-3-prop-2-enyloxiran-2-yl)propan-1-one
CID 10535440
1-(3-Ethyl-3-pent-4-en-2-yloxiran-2-yl)ethanone
CID 10631290

Frequently Asked Questions

What is the IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one?
The IUPAC name of 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one (CID 15359264) is 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one is C=CCCC1(C)OC1C(=O)CC=C.
What is the InChIKey of 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one?
The InChIKey is KFSIPRKRXYOFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-8-11(3)10(13-11)9(12)7-5-2/h4-5,10H,1-2,6-8H2,3H3.
What are the key properties of 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one?
1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-but-3-enyl-3-methyloxiran-2-yl)but-3-en-1-one is sourced from PubChem (CID 15359264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).