methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate

C8H10O4 — CID 22722569

IUPACmethyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(O)C=CC=C(O)C1
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)4-2-3-6(9)5-8/h2-4,9,11H,5H2,1H3
InChIKeyATKMCKFTPGZWTJ-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.29
Rot. Bonds1

About methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate

methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 22722569) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID22722569
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCOC(=O)C1(O)C=CC=C(O)C1
InChIInChI=1S/C8H10O4/c1-12-7(10)8(11)4-2-3-6(9)5-8/h2-4,9,11H,5H2,1H3
InChIKeyATKMCKFTPGZWTJ-UHFFFAOYSA-N
XLogP0.29
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 22722569) is methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate is COC(=O)C1(O)C=CC=C(O)C1.
What is the InChIKey of methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is ATKMCKFTPGZWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7(10)8(11)4-2-3-6(9)5-8/h2-4,9,11H,5H2,1H3.
What are the key properties of methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate?
methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 170.16 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,5-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 22722569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).