ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

C9H12O4 — CID 23047229

IUPACethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(O)O
InChIInChI=1S/C9H12O4/c1-2-13-8(10)7-5-3-4-6-9(7,11)12/h3-7,11-12H,2H2,1H3
InChIKeyYCHDPHMAQCIKAR-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.03
Rot. Bonds2

About ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate

ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (PubChem CID 23047229) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
PubChem CID23047229
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Nameethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(O)O
InChIInChI=1S/C9H12O4/c1-2-13-8(10)7-5-3-4-6-9(7,11)12/h3-7,11-12H,2H2,1H3
InChIKeyYCHDPHMAQCIKAR-UHFFFAOYSA-N
XLogP-0.03
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate (CID 23047229) is ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1(O)O.
What is the InChIKey of ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
The InChIKey is YCHDPHMAQCIKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-13-8(10)7-5-3-4-6-9(7,11)12/h3-7,11-12H,2H2,1H3.
What are the key properties of ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate?
ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6-dihydroxycyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 23047229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).