4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one

C14H20O3 — CID 14813457

IUPAC4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C14H20O3/c1-5-6-7-8-9-14(16)12(15)11(4)13(14)17-10(2)3/h10,16H,5-7H2,1-4H3
InChIKeyGFUMJMMXHIWVOX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.19
Rot. Bonds4

About 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one

4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 14813457) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID14813457
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C14H20O3/c1-5-6-7-8-9-14(16)12(15)11(4)13(14)17-10(2)3/h10,16H,5-7H2,1-4H3
InChIKeyGFUMJMMXHIWVOX-UHFFFAOYSA-N
XLogP2.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
4-Hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14562980
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10820813
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
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
2-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
4-Ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813450
4-Ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14813456
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
CID 134874025

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 14813457) is 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(C)=C1OC(C)C.
What is the InChIKey of 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is GFUMJMMXHIWVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-5-6-7-8-9-14(16)12(15)11(4)13(14)17-10(2)3/h10,16H,5-7H2,1-4H3.
What are the key properties of 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 236.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 14813457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).