3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H18O3 — CID 86164786

IUPAC3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C2CCCCC2)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-8(2)16-13-10(11(14)12(13)15)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyHWMXBTJQUIQEGB-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.12
Rot. Bonds3

About 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 86164786) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID86164786
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C2CCCCC2)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-8(2)16-13-10(11(14)12(13)15)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3
InChIKeyHWMXBTJQUIQEGB-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 86164786) is 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(C2CCCCC2)c(=O)c1=O.
What is the InChIKey of 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is HWMXBTJQUIQEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)16-13-10(11(14)12(13)15)9-6-4-3-5-7-9/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 222.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 86164786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).