3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione

C12H18O3 — CID 142659120

IUPAC3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(CCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H18O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5-7H2,1-4H3
InChIKeyUUSOGIFXSPCTSO-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.66
Rot. Bonds4

About 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione

3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione (PubChem CID 142659120) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
PubChem CID142659120
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione
SMILESCCOc1c(CCC(C)(C)C)c(=O)c1=O
InChIInChI=1S/C12H18O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5-7H2,1-4H3
InChIKeyUUSOGIFXSPCTSO-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.66
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-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione (CID 142659120) is 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione is CCOc1c(CCC(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione?
The InChIKey is UUSOGIFXSPCTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-15-11-8(9(13)10(11)14)6-7-12(2,3)4/h5-7H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione?
3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione has a molecular weight of 210.27 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-4-ethoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 142659120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).