4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

C15H22O2 — CID 10704867

IUPAC4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC/C=C(/C)CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C15H22O2/c1-6-11(4)7-8-12-13(9-10(2)3)14(16)15(12)17-5/h6,9,15H,7-8H2,1-5H3/b11-6-
InChIKeyCNKJNOZWPZHYHH-WDZFZDKYSA-N
MW234.34 g/mol
LogP3.59
Rot. Bonds5

About 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one

4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (PubChem CID 10704867) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
PubChem CID10704867
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
SMILESC/C=C(/C)CCC1=C(C=C(C)C)C(=O)C1OC
InChIInChI=1S/C15H22O2/c1-6-11(4)7-8-12-13(9-10(2)3)14(16)15(12)17-5/h6,9,15H,7-8H2,1-5H3/b11-6-
InChIKeyCNKJNOZWPZHYHH-WDZFZDKYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.59
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
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6-hexyl-3,4-dimethyl-2H-pyran-5-one
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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-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The IUPAC name of 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one (CID 10704867) is 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is C/C=C(/C)CCC1=C(C=C(C)C)C(=O)C1OC.
What is the InChIKey of 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
The InChIKey is CNKJNOZWPZHYHH-WDZFZDKYSA-N. The full InChI is InChI=1S/C15H22O2/c1-6-11(4)7-8-12-13(9-10(2)3)14(16)15(12)17-5/h6,9,15H,7-8H2,1-5H3/b11-6-.
What are the key properties of 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one?
4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(Z)-3-methylpent-3-enyl]-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10704867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).