ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate

C9H12O3 — CID 54693139

IUPACethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC=C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3
InChIKeyNQAPUAIEVSHBAD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds2

About ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate

ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate (PubChem CID 54693139) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate
PubChem CID54693139
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC=C1
InChIInChI=1S/C9H12O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3
InChIKeyNQAPUAIEVSHBAD-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate (CID 54693139) is ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=C(O)CCC=C1.
What is the InChIKey of ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NQAPUAIEVSHBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3,5,10H,2,4,6H2,1H3.
What are the key properties of ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate?
ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxycyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 54693139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).