3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one

C14H20O3 — CID 10911551

IUPAC3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
SMILESC=CCC1=C(OCC)C(CC=C)(OCC)C1=O
InChIInChI=1S/C14H20O3/c1-5-9-11-12(15)14(10-6-2,17-8-4)13(11)16-7-3/h5-6H,1-2,7-10H2,3-4H3
InChIKeyKVJFHNBXGQWKBG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.79
Rot. Bonds8

About 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one

3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one (PubChem CID 10911551) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
PubChem CID10911551
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one
SMILESC=CCC1=C(OCC)C(CC=C)(OCC)C1=O
InChIInChI=1S/C14H20O3/c1-5-9-11-12(15)14(10-6-2,17-8-4)13(11)16-7-3/h5-6H,1-2,7-10H2,3-4H3
InChIKeyKVJFHNBXGQWKBG-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.79
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
[3-Tert-butyl-1-(2,3-dihydrofuran-5-yl)-2-methyl-4-oxocyclobut-2-en-1-yl] acetate
CID 10849209
2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103502
(E)-5-methoxy-5-(2-methoxyethoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103506
4-Methoxy-2-propan-2-yl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10060124
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
4-methoxy-4-methyl-3-propan-2-yloxy-2-[(E)-2-prop-1-en-2-ylhex-1-enyl]cyclobut-2-en-1-one
CID 10613614
[2-methoxy-4-oxo-3-propan-2-yl-1-[(E)-prop-1-enyl]cyclobut-2-en-1-yl] acetate
CID 10681391

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one?
The IUPAC name of 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one (CID 10911551) is 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one is C=CCC1=C(OCC)C(CC=C)(OCC)C1=O.
What is the InChIKey of 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one?
The InChIKey is KVJFHNBXGQWKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-9-11-12(15)14(10-6-2,17-8-4)13(11)16-7-3/h5-6H,1-2,7-10H2,3-4H3.
What are the key properties of 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one?
3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2,4-bis(prop-2-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10911551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).