3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione

C16H26O4 — CID 71393231

IUPAC3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione
SMILESCCC(C)C(C)Oc1c(OC(C)C(C)CC)c(=O)c1=O
InChIInChI=1S/C16H26O4/c1-7-9(3)11(5)19-15-13(17)14(18)16(15)20-12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyQKCAMQSVBJJTKA-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.91
Rot. Bonds8

About 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione

3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione (PubChem CID 71393231) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione
PubChem CID71393231
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione
SMILESCCC(C)C(C)Oc1c(OC(C)C(C)CC)c(=O)c1=O
InChIInChI=1S/C16H26O4/c1-7-9(3)11(5)19-15-13(17)14(18)16(15)20-12(6)10(4)8-2/h9-12H,7-8H2,1-6H3
InChIKeyQKCAMQSVBJJTKA-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione (CID 71393231) is 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione is CCC(C)C(C)Oc1c(OC(C)C(C)CC)c(=O)c1=O.
What is the InChIKey of 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione?
The InChIKey is QKCAMQSVBJJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-9(3)11(5)19-15-13(17)14(18)16(15)20-12(6)10(4)8-2/h9-12H,7-8H2,1-6H3.
What are the key properties of 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione?
3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione has a molecular weight of 282.38 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3-methylpentan-2-yloxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71393231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).