4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

C12H16O3 — CID 14033471

IUPAC4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C12H16O3/c1-4-5-6-7-8-12(14)10(13)9(2)11(12)15-3/h14H,4-6H2,1-3H3
InChIKeyRSHVJWRRBPNOPR-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.41
Rot. Bonds3

About 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (PubChem CID 14033471) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
PubChem CID14033471
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C12H16O3/c1-4-5-6-7-8-12(14)10(13)9(2)11(12)15-3/h14H,4-6H2,1-3H3
InChIKeyRSHVJWRRBPNOPR-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.41
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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Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (CID 14033471) is 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(C)=C1OC.
What is the InChIKey of 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is RSHVJWRRBPNOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-6-7-8-12(14)10(13)9(2)11(12)15-3/h14H,4-6H2,1-3H3.
What are the key properties of 4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
4-hex-1-ynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.41, 3 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-3-methoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 14033471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).