methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate

C11H14O5 — CID 174381428

IUPACmethyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate
SMILESCOC(=O)CCCC1=CC=C(O)C(=O)C1O
InChIInChI=1S/C11H14O5/c1-16-9(13)4-2-3-7-5-6-8(12)11(15)10(7)14/h5-6,10,12,14H,2-4H2,1H3
InChIKeyURXRACJNYPDJRH-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.64
Rot. Bonds4

About methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate

methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate (PubChem CID 174381428) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate
PubChem CID174381428
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate
SMILESCOC(=O)CCCC1=CC=C(O)C(=O)C1O
InChIInChI=1S/C11H14O5/c1-16-9(13)4-2-3-7-5-6-8(12)11(15)10(7)14/h5-6,10,12,14H,2-4H2,1H3
InChIKeyURXRACJNYPDJRH-UHFFFAOYSA-N
XLogP0.64
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate?
The IUPAC name of methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate (CID 174381428) is methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate.
What is the SMILES notation for methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate?
The canonical SMILES for methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate is COC(=O)CCCC1=CC=C(O)C(=O)C1O.
What is the InChIKey of methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate?
The InChIKey is URXRACJNYPDJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-16-9(13)4-2-3-7-5-6-8(12)11(15)10(7)14/h5-6,10,12,14H,2-4H2,1H3.
What are the key properties of methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate?
methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate has a molecular weight of 226.23 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,6-dihydroxy-5-oxocyclohexa-1,3-dien-1-yl)butanoate is sourced from PubChem (CID 174381428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).