4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one

C11H14O3 — CID 10821629

IUPAC4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C11H14O3/c1-5-6-11(13)9(12)8(7(2)3)10(11)14-4/h7,13H,1-4H3
InChIKeyVXDHTVCRZKENJQ-UHFFFAOYSA-N
MW194.23 g/mol
LogP0.88
Rot. Bonds2

About 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one

4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 10821629) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID10821629
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C(C(C)C)=C1OC
InChIInChI=1S/C11H14O3/c1-5-6-11(13)9(12)8(7(2)3)10(11)14-4/h7,13H,1-4H3
InChIKeyVXDHTVCRZKENJQ-UHFFFAOYSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10512083
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10535878
3,4-Dimethoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10560292
2-Tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11806011
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-3-methoxy-2,4-dimethylcyclobut-2-en-1-one
CID 132532835

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one (CID 10821629) is 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one is CC#CC1(O)C(=O)C(C(C)C)=C1OC.
What is the InChIKey of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is VXDHTVCRZKENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-6-11(13)9(12)8(7(2)3)10(11)14-4/h7,13H,1-4H3.
What are the key properties of 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one?
4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 194.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 10821629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).