3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione

C14H18O4 — CID 134993365

IUPAC3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione
SMILESCc1c(C/C=C/COC2CCCCO2)c(=O)c1=O
InChIInChI=1S/C14H18O4/c1-10-11(14(16)13(10)15)6-2-4-8-17-12-7-3-5-9-18-12/h2,4,12H,3,5-9H2,1H3/b4-2+
InChIKeyBCTLKBGRFBDPLR-DUXPYHPUSA-N
MW250.29 g/mol
LogP1.23
Rot. Bonds5

About 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione

3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione (PubChem CID 134993365) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione
PubChem CID134993365
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione
SMILESCc1c(C/C=C/COC2CCCCO2)c(=O)c1=O
InChIInChI=1S/C14H18O4/c1-10-11(14(16)13(10)15)6-2-4-8-17-12-7-3-5-9-18-12/h2,4,12H,3,5-9H2,1H3/b4-2+
InChIKeyBCTLKBGRFBDPLR-DUXPYHPUSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione (CID 134993365) is 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione is Cc1c(C/C=C/COC2CCCCO2)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione?
The InChIKey is BCTLKBGRFBDPLR-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H18O4/c1-10-11(14(16)13(10)15)6-2-4-8-17-12-7-3-5-9-18-12/h2,4,12H,3,5-9H2,1H3/b4-2+.
What are the key properties of 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione?
3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione has a molecular weight of 250.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-4-(oxan-2-yloxy)but-2-enyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134993365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).