3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one

C12H18O3 — CID 10822346

IUPAC3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
SMILESC/C=C\C1(OC)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C12H18O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h6-8H,1-5H3/b7-6-
InChIKeyHTTMBPGGKYQCEG-SREVYHEPSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds4

About 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one

3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one (PubChem CID 10822346) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
PubChem CID10822346
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
SMILESC/C=C\C1(OC)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C12H18O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h6-8H,1-5H3/b7-6-
InChIKeyHTTMBPGGKYQCEG-SREVYHEPSA-N
XLogP2.09
TPSA35.53 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 ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593193
2,3,4-Trimethoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 15701473
2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
3,4-Diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
CID 10911551
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10535878
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10560292
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10560390
[2-methoxy-4-oxo-3-propan-2-yl-1-[(Z)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10561900

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The IUPAC name of 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one (CID 10822346) is 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The canonical SMILES for 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one is C/C=C\C1(OC)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
The InChIKey is HTTMBPGGKYQCEG-SREVYHEPSA-N. The full InChI is InChI=1S/C12H18O3/c1-6-7-12(15-5)10(13)9(8(2)3)11(12)14-4/h6-8H,1-5H3/b7-6-.
What are the key properties of 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one?
3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one is sourced from PubChem (CID 10822346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).