4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C15H22O4 — CID 10978398

IUPAC4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C15H22O4/c1-6-7-8-9-15(17)13(16)12(18-10(2)3)14(15)19-11(4)5/h10-11,17H,6-7H2,1-5H3
InChIKeyHLRUPUFCTATHMN-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.17
Rot. Bonds5

About 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 10978398) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID10978398
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C15H22O4/c1-6-7-8-9-15(17)13(16)12(18-10(2)3)14(15)19-11(4)5/h10-11,17H,6-7H2,1-5H3
InChIKeyHLRUPUFCTATHMN-UHFFFAOYSA-N
XLogP2.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
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-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
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 10978398) is 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is HLRUPUFCTATHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-7-8-9-15(17)13(16)12(18-10(2)3)14(15)19-11(4)5/h10-11,17H,6-7H2,1-5H3.
What are the key properties of 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 266.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 10978398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).