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

C16H24O4 — CID 14140283

IUPAC4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C16H24O4/c1-6-7-8-9-10-16(18)14(17)13(19-11(2)3)15(16)20-12(4)5/h11-12,18H,6-8H2,1-5H3
InChIKeyMKINMQWKADETSF-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds6

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

4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 14140283) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID14140283
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C16H24O4/c1-6-7-8-9-10-16(18)14(17)13(19-11(2)3)15(16)20-12(4)5/h11-12,18H,6-8H2,1-5H3
InChIKeyMKINMQWKADETSF-UHFFFAOYSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.56
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-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
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-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
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554
2,3-Diethoxy-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 15191215

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 14140283) is 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is MKINMQWKADETSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-6-7-8-9-10-16(18)14(17)13(19-11(2)3)15(16)20-12(4)5/h11-12,18H,6-8H2,1-5H3.
What are the key properties of 4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 280.36 g/mol, XLogP of 2.56, 6 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-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 14140283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).