2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one

C9H12O2 — CID 130031216

IUPAC2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C9H12O2/c1-5(2)11-9-6(3)8(10)7(9)4/h5H,3H2,1-2,4H3
InChIKeyHOZLEGKVTUXCPX-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds2

About 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one

2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 130031216) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID130031216
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C9H12O2/c1-5(2)11-9-6(3)8(10)7(9)4/h5H,3H2,1-2,4H3
InChIKeyHOZLEGKVTUXCPX-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
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

3-Methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one
CID 20669374
3-(1-Ethoxyethenyl)pent-3-en-2-one
CID 90924740
3-Ethoxy-4-methylidene-2-propan-2-ylcyclobut-2-en-1-one
CID 118895069
2-Ethylidene-3-methylideneoxan-4-one
CID 123160328
2-Ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one
CID 123995231
5,6-Bis(ethenyl)-2-methyl-2,3-dihydropyran-4-one
CID 142586691
(2E,3E)-3-[(Z)-but-2-enylidene]-2-ethylideneoxan-4-one
CID 143137831
(2E,3E)-2-[(Z)-but-2-enylidene]-5-methyl-3-prop-2-enylidenepyran-4-one
CID 143279317
ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
CID 144530002
5,6-Bis(ethenyl)-2,3-dihydropyran-4-one
CID 145149265
2,3-Dihydrocyclohepta[b]pyran-4-one
CID 145264144
(3E)-2-methylidene-3-(2-methylprop-2-enylidene)oxan-4-one
CID 145658272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one (CID 130031216) is 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one is C=C1C(=O)C(C)=C1OC(C)C.
What is the InChIKey of 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is HOZLEGKVTUXCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-5(2)11-9-6(3)8(10)7(9)4/h5H,3H2,1-2,4H3.
What are the key properties of 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one?
2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 130031216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).