ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate

C9H14O5 — CID 68740500

IUPACethyl 3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(O)C(O)C(O)C1
InChIInChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3
InChIKeyZZJSUXLVNPETPK-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.04
Rot. Bonds2

About ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate

ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate (PubChem CID 68740500) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,5-trihydroxycyclohexene-1-carboxylate
PubChem CID68740500
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Nameethyl 3,4,5-trihydroxycyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CC(O)C(O)C(O)C1
InChIInChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3
InChIKeyZZJSUXLVNPETPK-UHFFFAOYSA-N
XLogP-1.04
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate?
The IUPAC name of ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate (CID 68740500) is ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate?
The canonical SMILES for ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate is CCOC(=O)C1=CC(O)C(O)C(O)C1.
What is the InChIKey of ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate?
The InChIKey is ZZJSUXLVNPETPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3,6-8,10-12H,2,4H2,1H3.
What are the key properties of ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate?
ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate has a molecular weight of 202.21 g/mol, XLogP of -1.04, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,5-trihydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 68740500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).