2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one

C10H14O4 — CID 14593192

IUPAC2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C10H14O4/c1-5-6-10(14-4)8(11)7(12-2)9(10)13-3/h5H,1,6H2,2-4H3
InChIKeyOJEZXKWKDXBLAR-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.03
Rot. Bonds5

About 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one

2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593192) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593192
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C10H14O4/c1-5-6-10(14-4)8(11)7(12-2)9(10)13-3/h5H,1,6H2,2-4H3
InChIKeyOJEZXKWKDXBLAR-UHFFFAOYSA-N
XLogP1.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethoxy-4-(2-methylbut-3-en-2-yl)cyclobut-2-en-1-one
CID 15701466
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
4-Hydroxy-2,3-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593188
2-Ethenyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593194
5,6-Dimethoxy-6-prop-2-enylcyclohexa-2,4-dien-1-one
CID 12141272
2,3,4-Trimethoxy-4-undec-10-en-1,5-diynylcyclobut-2-en-1-one
CID 15004558
4-Allyl-3,4-diethoxy-2-methylcyclobut-2-enone
CID 15272188
4-Ethenyl-2,3,4-triethoxycyclobut-2-en-1-one
CID 121011201

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593192) is 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(OC)C(=O)C(OC)=C1OC.
What is the InChIKey of 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is OJEZXKWKDXBLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-6-10(14-4)8(11)7(12-2)9(10)13-3/h5H,1,6H2,2-4H3.
What are the key properties of 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 198.22 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trimethoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).