ethyl 2-(1-hydroxycyclohexyl)but-3-enoate

C12H20O3 — CID 10242289

IUPACethyl 2-(1-hydroxycyclohexyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3
InChIKeyKLXGSTPVFORRSI-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About ethyl 2-(1-hydroxycyclohexyl)but-3-enoate

ethyl 2-(1-hydroxycyclohexyl)but-3-enoate (PubChem CID 10242289) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 2-(1-hydroxycyclohexyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxycyclohexyl)but-3-enoate
PubChem CID10242289
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-(1-hydroxycyclohexyl)but-3-enoate
SMILESC=CC(C(=O)OCC)C1(O)CCCCC1
InChIInChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3
InChIKeyKLXGSTPVFORRSI-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 2-(1-hydroxycyclohexyl)but-3-enoate?
The IUPAC name of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate (CID 10242289) is ethyl 2-(1-hydroxycyclohexyl)but-3-enoate.
What is the SMILES notation for ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
The canonical SMILES for ethyl 2-(1-hydroxycyclohexyl)but-3-enoate is C=CC(C(=O)OCC)C1(O)CCCCC1.
What is the InChIKey of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
The InChIKey is KLXGSTPVFORRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-10(11(13)15-4-2)12(14)8-6-5-7-9-12/h3,10,14H,1,4-9H2,2H3.
What are the key properties of ethyl 2-(1-hydroxycyclohexyl)but-3-enoate?
ethyl 2-(1-hydroxycyclohexyl)but-3-enoate 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 2-(1-hydroxycyclohexyl)but-3-enoate is sourced from PubChem (CID 10242289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).