cyclohexyl 3-hydroxy-2-methylidenebutanoate

C11H18O3 — CID 10465337

IUPACcyclohexyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CCCCC1)C(C)O
InChIInChI=1S/C11H18O3/c1-8(9(2)12)11(13)14-10-6-4-3-5-7-10/h9-10,12H,1,3-7H2,2H3
InChIKeyHXZURGCVNKSFOY-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds3

About cyclohexyl 3-hydroxy-2-methylidenebutanoate

cyclohexyl 3-hydroxy-2-methylidenebutanoate (PubChem CID 10465337) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is cyclohexyl 3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Namecyclohexyl 3-hydroxy-2-methylidenebutanoate
PubChem CID10465337
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namecyclohexyl 3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OC1CCCCC1)C(C)O
InChIInChI=1S/C11H18O3/c1-8(9(2)12)11(13)14-10-6-4-3-5-7-10/h9-10,12H,1,3-7H2,2H3
InChIKeyHXZURGCVNKSFOY-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-hydroxy-2-methylidenebutanoate?
The IUPAC name of cyclohexyl 3-hydroxy-2-methylidenebutanoate (CID 10465337) is cyclohexyl 3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for cyclohexyl 3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for cyclohexyl 3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OC1CCCCC1)C(C)O.
What is the InChIKey of cyclohexyl 3-hydroxy-2-methylidenebutanoate?
The InChIKey is HXZURGCVNKSFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(9(2)12)11(13)14-10-6-4-3-5-7-10/h9-10,12H,1,3-7H2,2H3.
What are the key properties of cyclohexyl 3-hydroxy-2-methylidenebutanoate?
cyclohexyl 3-hydroxy-2-methylidenebutanoate has a molecular weight of 198.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 10465337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).