ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate

C9H12O3 — CID 141296475

IUPACethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(O)C=CC1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5-6,8,10H,2,4H2,1H3
InChIKeyBHDVDTUDXPYYGG-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.80
Rot. Bonds2

About ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate

ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 141296475) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate
PubChem CID141296475
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(O)C=CC1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5-6,8,10H,2,4H2,1H3
InChIKeyBHDVDTUDXPYYGG-UHFFFAOYSA-N
XLogP0.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate (CID 141296475) is ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate is CCOC(=O)C1=CC(O)C=CC1.
What is the InChIKey of ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is BHDVDTUDXPYYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5-6,8,10H,2,4H2,1H3.
What are the key properties of ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate?
ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 141296475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).