3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

C13H18O3 — CID 134977798

IUPAC3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(/C=C/C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-8(2)16-12-9(10(14)11(12)15)6-7-13(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyHFJBFYXKIAZETM-VOTSOKGWSA-N
MW222.28 g/mol
LogP2.13
Rot. Bonds3

About 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione

3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (PubChem CID 134977798) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
PubChem CID134977798
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(/C=C/C(C)(C)C)c(=O)c1=O
InChIInChI=1S/C13H18O3/c1-8(2)16-12-9(10(14)11(12)15)6-7-13(3,4)5/h6-8H,1-5H3/b7-6+
InChIKeyHFJBFYXKIAZETM-VOTSOKGWSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-Cyclobutene-1,2-dione, 3-ethenyl-4-methoxy-
CID 10796800
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Ethenyl-4-ethoxycyclobut-3-ene-1,2-dione
CID 15185750
[(2Z)-4-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)penta-2,4-dienylidene]tungsten
CID 18728674
[(2Z,5E)-6-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-methanidylidenehexa-2,5-dienylidene]tungsten
CID 18728678
3-Butoxy-4-[(2,6-ditert-butylselenopyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 19064057
3-Butoxy-4-(pyran-4-ylidenemethyl)cyclobut-3-ene-1,2-dione
CID 88328229
3-Butoxy-4-ethenylcyclobut-3-ene-1,2-dione
CID 89960785
3-Ethenyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 101036814
3-[(2,6-Ditert-butylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
CID 137478369
3-[(2,6-Ditert-butyl-3-selanylpyran-4-ylidene)methyl]-4-methoxycyclobut-3-ene-1,2-dione
CID 173264541
3-propan-2-yloxy-4-[(Z)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-3-ene-1,2-dione
CID 10611512

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione (CID 134977798) is 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is CC(C)Oc1c(/C=C/C(C)(C)C)c(=O)c1=O.
What is the InChIKey of 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
The InChIKey is HFJBFYXKIAZETM-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)16-12-9(10(14)11(12)15)6-7-13(3,4)5/h6-8H,1-5H3/b7-6+.
What are the key properties of 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione?
3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione has a molecular weight of 222.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3,3-dimethylbut-1-enyl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 134977798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).