4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

C14H20O2 — CID 10608959

IUPAC4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C14H20O2/c1-9(2)6-7-11-12(8-10(3)4)13(15)14(11)16-5/h8,14H,1,6-7H2,2-5H3
InChIKeySPASLWKQAOHMBU-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.20
Rot. Bonds5

About 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (PubChem CID 10608959) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
PubChem CID10608959
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C14H20O2/c1-9(2)6-7-11-12(8-10(3)4)13(15)14(11)16-5/h8,14H,1,6-7H2,2-5H3
InChIKeySPASLWKQAOHMBU-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Dimethoxy-2-methyl-3-(3-methylbut-3-enyl)cyclobut-2-en-1-one
CID 10242225
3,4-dimethyl-6-pentyl-2H-pyran-5-one
CID 69345598
6-hexyl-3,4-dimethyl-2H-pyran-5-one
CID 69345871
1-methoxy-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 70459192
1-[4-(1-Methoxypropyl)cyclohexa-1,3-dien-1-yl]ethanone
CID 145580372
6-pentyl-2H-pyran-5-one
CID 152583442
4-(5-Methoxy-3-methyl-6-oxocyclohexa-1,3-dien-1-yl)-5-methylcyclohexa-3,5-diene-1,2-dione
CID 164148965
(4,5-Dimethyl-6-oxocyclohexa-2,4-dien-1-yl) dodecanoate
CID 170563608
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-6-methoxy-5-pentylcyclohexa-2,4-dien-1-one
CID 177067657
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
3-But-3-enyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10081790
3-Butyl-4,4-dimethoxycyclobut-2-en-1-one
CID 10442384

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (CID 10608959) is 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is C=C(C)CCC1=C(C=C(C)C)C(=O)C1OC.
What is the InChIKey of 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The InChIKey is SPASLWKQAOHMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)6-7-11-12(8-10(3)4)13(15)14(11)16-5/h8,14H,1,6-7H2,2-5H3.
What are the key properties of 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one has a molecular weight of 220.31 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-methylbut-3-enyl)-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10608959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).