ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate

C12H20O3 — CID 67225352

IUPACethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(O)CC1
InChIInChI=1S/C12H20O3/c1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12/h3,10,13H,1,4-9H2,2H3
InChIKeyPRDAPHHMHFGZBN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate

ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 67225352) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID67225352
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCC1(C(=O)OCC)CCC(O)CC1
InChIInChI=1S/C12H20O3/c1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12/h3,10,13H,1,4-9H2,2H3
InChIKeyPRDAPHHMHFGZBN-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
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 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate (CID 67225352) is ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate is C=CCC1(C(=O)OCC)CCC(O)CC1.
What is the InChIKey of ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is PRDAPHHMHFGZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-7-12(11(14)15-4-2)8-5-10(13)6-9-12/h3,10,13H,1,4-9H2,2H3.
What are the key properties of ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate?
ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 67225352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).