[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate

C12H20O3 — CID 87175272

IUPAC[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h3,10-11,13H,4-8H2,1-2H3/b9-3+
InChIKeyZFWBYVVTGDOQQF-YCRREMRBSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds3

About [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate

[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate (PubChem CID 87175272) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate
PubChem CID87175272
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCC(CO)CC1
InChIInChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h3,10-11,13H,4-8H2,1-2H3/b9-3+
InChIKeyZFWBYVVTGDOQQF-YCRREMRBSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate (CID 87175272) is [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate?
The InChIKey is ZFWBYVVTGDOQQF-YCRREMRBSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-9(2)12(14)15-11-6-4-10(8-13)5-7-11/h3,10-11,13H,4-8H2,1-2H3/b9-3+.
What are the key properties of [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate?
[4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate has a molecular weight of 212.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)cyclohexyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 87175272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).