2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one

C15H20O3 — CID 14593196

IUPAC2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(C#CCCCC)=C1OC
InChIInChI=1S/C15H20O3/c1-5-7-8-9-10-12-13(16)15(18-4,11-6-2)14(12)17-3/h6H,2,5,7-8,11H2,1,3-4H3
InChIKeyKWITVHGAZSHRPD-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.62
Rot. Bonds6

About 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one

2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593196) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593196
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(OC)C(=O)C(C#CCCCC)=C1OC
InChIInChI=1S/C15H20O3/c1-5-7-8-9-10-12-13(16)15(18-4,11-6-2)14(12)17-3/h6H,2,5,7-8,11H2,1,3-4H3
InChIKeyKWITVHGAZSHRPD-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-Trimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593192
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
4-But-3-en-2-yl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15701467
4-Hepta-1,5-diynyl-3,4-dimethoxy-2-methylcyclobut-2-en-1-one
CID 134893096
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
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
(E)-5-methoxy-5-(methoxymethyl)-6-methylideneoct-2-en-4-one
CID 141103502
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
3,4-dimethoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10750941

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593196) is 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(OC)C(=O)C(C#CCCCC)=C1OC.
What is the InChIKey of 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is KWITVHGAZSHRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-7-8-9-10-12-13(16)15(18-4,11-6-2)14(12)17-3/h6H,2,5,7-8,11H2,1,3-4H3.
What are the key properties of 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).