(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate

C11H18O3 — CID 22352930

IUPAC(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h3,9-10,12H,4-7H2,1-2H3/b8-3+
InChIKeyPXANOIDDCFCQTJ-FPYGCLRLSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds2

About (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate

(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate (PubChem CID 22352930) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate
PubChem CID22352930
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCCCC1O
InChIInChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h3,9-10,12H,4-7H2,1-2H3/b8-3+
InChIKeyPXANOIDDCFCQTJ-FPYGCLRLSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate?
The IUPAC name of (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate (CID 22352930) is (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CCCCC1O.
What is the InChIKey of (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate?
The InChIKey is PXANOIDDCFCQTJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-8(2)11(13)14-10-7-5-4-6-9(10)12/h3,9-10,12H,4-7H2,1-2H3/b8-3+.
What are the key properties of (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate?
(2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxycyclohexyl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 22352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).