2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one

C15H20O4 — CID 11043645

IUPAC2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(C2=C(OC)C(OC)(OC)C2=O)CCCC1
InChIInChI=1S/C15H20O4/c1-5-10-8-6-7-9-11(10)12-13(16)15(18-3,19-4)14(12)17-2/h5H,1,6-9H2,2-4H3
InChIKeyWDKBUFUIBIKOLY-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.52
Rot. Bonds5

About 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one

2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one (PubChem CID 11043645) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one
PubChem CID11043645
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one
SMILESC=CC1=C(C2=C(OC)C(OC)(OC)C2=O)CCCC1
InChIInChI=1S/C15H20O4/c1-5-10-8-6-7-9-11(10)12-13(16)15(18-3,19-4)14(12)17-2/h5H,1,6-9H2,2-4H3
InChIKeyWDKBUFUIBIKOLY-UHFFFAOYSA-N
XLogP2.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Methyl 2,2-dimethoxy-2-(3-oxocyclohexen-1-yl)acetate
CID 134918347
2,2,3-Trimethoxy-3,5-dihydronaphthalen-1-one
CID 67858897
3-Butyl-2-ethenyl-4,4-dimethoxycyclobut-2-en-1-one
CID 9990698
2-Butyl-3,4,4-trimethoxycyclobut-2-en-1-one
CID 10375944
1,1-Dimethoxy-5,6,7,8-tetrahydronaphthalen-2-one
CID 11557530
Methyl 3-(2-methoxy-2-oxoethyl)-6-oxo-4-pentylpyran-2-carboxylate
CID 171159712

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one (CID 11043645) is 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one is C=CC1=C(C2=C(OC)C(OC)(OC)C2=O)CCCC1.
What is the InChIKey of 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is WDKBUFUIBIKOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-5-10-8-6-7-9-11(10)12-13(16)15(18-3,19-4)14(12)17-2/h5H,1,6-9H2,2-4H3.
What are the key properties of 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one?
2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 264.32 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethenylcyclohexen-1-yl)-3,4,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 11043645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).