4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one

C13H18O5 — CID 102153604

IUPAC4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
SMILESCOC1=C(C2(O)C(=O)C(OC)=C2OC)CCCC1
InChIInChI=1S/C13H18O5/c1-16-9-7-5-4-6-8(9)13(15)11(14)10(17-2)12(13)18-3/h15H,4-7H2,1-3H3
InChIKeyNJZXQECHKKZVRY-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.28
Rot. Bonds4

About 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one

4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one (PubChem CID 102153604) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
PubChem CID102153604
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
SMILESCOC1=C(C2(O)C(=O)C(OC)=C2OC)CCCC1
InChIInChI=1S/C13H18O5/c1-16-9-7-5-4-6-8(9)13(15)11(14)10(17-2)12(13)18-3/h15H,4-7H2,1-3H3
InChIKeyNJZXQECHKKZVRY-UHFFFAOYSA-N
XLogP1.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-chlorophenyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 129383723
2,3-dimethoxycyclohex-2-en-1-one
CID 130030041
(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
CID 10777069
6-hydroxy-2-methoxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one
CID 101414190
(3aS,5aR,9R,9aR)-3a-hydroxy-1,2,9-trimethoxy-4-methylidene-5,5a,6,7,8,9-hexahydrocyclopenta[i]inden-3-one
CID 10780128
2-methoxycycloheptene-1-carbaldehyde
CID 14143561
(1R,5S,6R,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 10538809
(1S,5R,6S,8S)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240565
(1R,5S,6S,8R)-6-deuterio-8-hydroxy-9,10-dimethoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-en-11-one
CID 25240564
(4R)-4-hydroxy-2,3-dimethoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 129404189
4,7-dimethoxy-2,3,5,6-tetrahydroinden-1-one
CID 144506457
(5R)-3,5-dihydroxy-2-methoxy-5-methylcyclohex-2-ene-1,4-dione
CID 170988459

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one (CID 102153604) is 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one is COC1=C(C2(O)C(=O)C(OC)=C2OC)CCCC1.
What is the InChIKey of 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one?
The InChIKey is NJZXQECHKKZVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-9-7-5-4-6-8(9)13(15)11(14)10(17-2)12(13)18-3/h15H,4-7H2,1-3H3.
What are the key properties of 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one?
4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one has a molecular weight of 254.28 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one is sourced from PubChem (CID 102153604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).