ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate

C9H14O3 — CID 11389645

IUPACethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@H](O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyXWQMPYQQLWFULM-SFYZADRCSA-N
MW170.21 g/mol
LogP0.88
Rot. Bonds2

About ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate

ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate (PubChem CID 11389645) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
PubChem CID11389645
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C[C@H](O)C1
InChIInChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+/m1/s1
InChIKeyXWQMPYQQLWFULM-SFYZADRCSA-N
XLogP0.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.88
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 (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate (CID 11389645) is ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=C[C@H](O)C1.
What is the InChIKey of ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate?
The InChIKey is XWQMPYQQLWFULM-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3,5,7-8,10H,2,4,6H2,1H3/t7-,8+/m1/s1.
What are the key properties of ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate?
ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R)-5-hydroxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11389645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).