4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

C12H16O4 — CID 14169194

IUPAC4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-12(14)10(13)9(15-2)11(12)16-3/h14H,4-6H2,1-3H3
InChIKeyZQRJAIKQKFZHBH-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.00
Rot. Bonds4

About 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one

4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 14169194) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID14169194
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C12H16O4/c1-4-5-6-7-8-12(14)10(13)9(15-2)11(12)16-3/h14H,4-6H2,1-3H3
InChIKeyZQRJAIKQKFZHBH-UHFFFAOYSA-N
XLogP1.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
4-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
Ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
CID 134892974
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-2,3-dimethoxy-4-(1-methoxy-3-trimethylsilylhexa-1,2-dienyl)cyclobut-2-en-1-one
CID 10592256
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
4-Ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 11229870
4-Tert-butyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14112421
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one (CID 14169194) is 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is ZQRJAIKQKFZHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-5-6-7-8-12(14)10(13)9(15-2)11(12)16-3/h14H,4-6H2,1-3H3.
What are the key properties of 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one?
4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 14169194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).