methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate

C8H10O3 — CID 13054570

IUPACmethyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(O)C1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-4,7,9H,5H2,1H3
InChIKeyXWJDQHZFJKOTOR-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.41
Rot. Bonds1

About methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate

methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate (PubChem CID 13054570) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate
PubChem CID13054570
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(O)C1
InChIInChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-4,7,9H,5H2,1H3
InChIKeyXWJDQHZFJKOTOR-UHFFFAOYSA-N
XLogP0.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate (CID 13054570) is methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(O)C1.
What is the InChIKey of methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate?
The InChIKey is XWJDQHZFJKOTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-11-8(10)6-3-2-4-7(9)5-6/h2-4,7,9H,5H2,1H3.
What are the key properties of methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate?
methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate has a molecular weight of 154.16 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxycyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 13054570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).