2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one

C14H20O4 — CID 10966984

IUPAC2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C14H20O4/c1-4-7-8-9-10-14(16)12(15)11(17-5-2)13(14)18-6-3/h16H,4-8H2,1-3H3
InChIKeyGJSRWQNHJGBBDQ-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.78
Rot. Bonds6

About 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one

2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one (PubChem CID 10966984) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one
PubChem CID10966984
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OCC)=C1OCC
InChIInChI=1S/C14H20O4/c1-4-7-8-9-10-14(16)12(15)11(17-5-2)13(14)18-6-3/h16H,4-8H2,1-3H3
InChIKeyGJSRWQNHJGBBDQ-UHFFFAOYSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.78
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-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-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
4-Ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813450

Frequently Asked Questions

What is the IUPAC name of 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one (CID 10966984) is 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(OCC)=C1OCC.
What is the InChIKey of 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one?
The InChIKey is GJSRWQNHJGBBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-7-8-9-10-14(16)12(15)11(17-5-2)13(14)18-6-3/h16H,4-8H2,1-3H3.
What are the key properties of 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one?
2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one has a molecular weight of 252.31 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 10966984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).