2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one

C9H10O2 — CID 123995231

IUPAC2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(=CC)C1=O
InChIInChI=1S/C9H10O2/c1-4-6-8(10)7(5-2)9(6)11-3/h4-5H,1H2,2-3H3
InChIKeySCNNIICXKKLEIT-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.60
Rot. Bonds2

About 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one

2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one (PubChem CID 123995231) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one
PubChem CID123995231
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(=CC)C1=O
InChIInChI=1S/C9H10O2/c1-4-6-8(10)7(5-2)9(6)11-3/h4-5H,1H2,2-3H3
InChIKeySCNNIICXKKLEIT-UHFFFAOYSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.60
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

(2Z,3Z)-3-ethylidene-2-[(E)-1-fluorobut-2-enylidene]oxan-4-one
CID 134289756
4,6-Dimethoxytoluchinon
CID 129636154
2-Methyl-4-methylidene-3-propan-2-yloxycyclobut-2-en-1-one
CID 130031216
bis(2H-pyran-3-yl)methanone
CID 18932698
2-Ethenyl-5-methoxycyclohexa-2,4-dien-1-one
CID 19702350
3-Methoxy-2-methyl-4-methylidenecyclobut-2-en-1-one
CID 20669374
1-(6-Methoxycyclohexa-1,5-dien-1-yl)ethanone
CID 21712114
2-Ethenyl-4-ethylidene-3-oxocyclobuten-1-olate
CID 23558502
1-(4-acetyl-2H-pyran-3-yl)ethanone
CID 57314970
(4Z)-2-[(E)-3-methylbut-1-enyl]-4-(3-methylbut-2-enylidene)-3-oxocyclobuten-1-olate
CID 57998590
2-Buta-1,3-dienyl-4-but-2-enylidene-3-oxocyclobuten-1-olate
CID 59922452
1-[2-(1,4-Dioxin-2-yl)cyclohexa-1,5-dien-1-yl]ethanone
CID 67023123

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one (CID 123995231) is 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one is C=CC1=C(OC)C(=CC)C1=O.
What is the InChIKey of 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one?
The InChIKey is SCNNIICXKKLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-4-6-8(10)7(5-2)9(6)11-3/h4-5H,1H2,2-3H3.
What are the key properties of 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one?
2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-ethylidene-3-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 123995231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).