2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one

C13H16O3 — CID 14415860

IUPAC2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(O)(C#CCCCC)C1=O
InChIInChI=1S/C13H16O3/c1-4-6-7-8-9-13(15)11(14)10(5-2)12(13)16-3/h5,15H,2,4,6-7H2,1,3H3
InChIKeyNBRQFKAJURBWDZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.58
Rot. Bonds4

About 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one

2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one (PubChem CID 14415860) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
PubChem CID14415860
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
SMILESC=CC1=C(OC)C(O)(C#CCCCC)C1=O
InChIInChI=1S/C13H16O3/c1-4-6-7-8-9-13(15)11(14)10(5-2)12(13)16-3/h5,15H,2,4,6-7H2,1,3H3
InChIKeyNBRQFKAJURBWDZ-UHFFFAOYSA-N
XLogP1.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.58
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-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-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
6-Hydroxy-5-methoxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 16754133
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
4-Hydroxy-3-methoxy-4-prop-2-enyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 15701463
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577
2-Ethenyl-4-hydroxy-3-methoxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10607845
2-Hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593191
4-Hydroxy-2-methyl-4-pent-1-ynyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 101660942
4-Hydroxy-2,3-dimethoxy-4-(7-methyloct-6-en-1-ynyl)cyclobut-2-en-1-one
CID 132564797

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one (CID 14415860) is 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one is C=CC1=C(OC)C(O)(C#CCCCC)C1=O.
What is the InChIKey of 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one?
The InChIKey is NBRQFKAJURBWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-6-7-8-9-13(15)11(14)10(5-2)12(13)16-3/h5,15H,2,4,6-7H2,1,3H3.
What are the key properties of 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one?
2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one is sourced from PubChem (CID 14415860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).