[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate

C13H18O4 — CID 10561900

IUPAC[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
SMILESC/C=C\C1(OC(C)=O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C13H18O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h6-8H,1-5H3/b7-6-
InChIKeySCZFJZRAANANPR-SREVYHEPSA-N
MW238.28 g/mol
LogP2.00
Rot. Bonds4

About [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate

[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate (PubChem CID 10561900) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
PubChem CID10561900
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
SMILESC/C=C\C1(OC(C)=O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C13H18O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h6-8H,1-5H3/b7-6-
InChIKeySCZFJZRAANANPR-SREVYHEPSA-N
XLogP2.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[3-Tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
CID 10849209
methyl 2,4-dimethyl-3-oxo-5-[(E)-pent-2-en-2-yl]furan-2-carboxylate
CID 132487777
(5S,9S)-4-methoxy-9-methyl-1-oxaspiro[4.5]deca-3,7-diene-2,6-dione
CID 135040962
[4-Oxo-2-propan-2-yloxy-1-prop-2-enyl-3-(trifluoromethyl)cyclobut-2-en-1-yl] acetate
CID 132507514
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
(2,4-Dimethoxy-1,5-dimethyl-6-oxocyclohexa-2,4-dien-1-yl) 2-methylbutanoate
CID 11000498
3,5-Dimethoxy-2,6-dimethyl-(6R)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
CID 21772033
5-Acetoxy-3-methoxy-2,6-dimethyl-(6R)-((2R)-2-methylbutyryloxy)-2,3-cyclohexadien-1-one
CID 101320234
2,6-Dimethyl-5-ethoxy-3-methoxy-(6R)-((2R)-2-methylbutyryloxy)-2,4-cyclohexadien-1-one
CID 101320243
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
6-[(4,5-Dioxopyran-2-yl)methoxy]-2-ethenyl-6-oxohexanoic acid
CID 10308371
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate?
The IUPAC name of [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate (CID 10561900) is [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate.
What is the SMILES notation for [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate?
The canonical SMILES for [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate is C/C=C\C1(OC(C)=O)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate?
The InChIKey is SCZFJZRAANANPR-SREVYHEPSA-N. The full InChI is InChI=1S/C13H18O4/c1-6-7-13(17-9(4)14)11(15)10(8(2)3)12(13)16-5/h6-8H,1-5H3/b7-6-.
What are the key properties of [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate?
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate has a molecular weight of 238.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate is sourced from PubChem (CID 10561900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).