methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate

C10H10O4 — CID 5470526

IUPACmethyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(O)C=CC(=O)C=C1
InChIInChI=1S/C10H10O4/c1-14-9(12)4-7-10(13)5-2-8(11)3-6-10/h2-7,13H,1H3/b7-4+
InChIKeyHVMSPHGUKBLNCL-QPJJXVBHSA-N
MW194.19 g/mol
LogP0.14
Rot. Bonds2

About methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate

methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate (PubChem CID 5470526) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
PubChem CID5470526
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate
SMILESCOC(=O)/C=C/C1(O)C=CC(=O)C=C1
InChIInChI=1S/C10H10O4/c1-14-9(12)4-7-10(13)5-2-8(11)3-6-10/h2-7,13H,1H3/b7-4+
InChIKeyHVMSPHGUKBLNCL-QPJJXVBHSA-N
XLogP0.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate (CID 5470526) is methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate is COC(=O)/C=C/C1(O)C=CC(=O)C=C1.
What is the InChIKey of methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate?
The InChIKey is HVMSPHGUKBLNCL-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-9(12)4-7-10(13)5-2-8(11)3-6-10/h2-7,13H,1H3/b7-4+.
What are the key properties of methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate?
methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate has a molecular weight of 194.19 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 5470526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).