cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate

C12H20O4 — CID 66973624

IUPACcyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCC1)=C(CO)CO
InChIInChI=1S/C12H20O4/c1-9(10(7-13)8-14)12(15)16-11-5-3-2-4-6-11/h11,13-14H,2-8H2,1H3
InChIKeyANFFLCBCDYBUTB-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.16
Rot. Bonds4

About cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate

cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate (PubChem CID 66973624) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namecyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate
PubChem CID66973624
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namecyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate
SMILESCC(C(=O)OC1CCCCC1)=C(CO)CO
InChIInChI=1S/C12H20O4/c1-9(10(7-13)8-14)12(15)16-11-5-3-2-4-6-11/h11,13-14H,2-8H2,1H3
InChIKeyANFFLCBCDYBUTB-UHFFFAOYSA-N
XLogP1.16
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate?
The IUPAC name of cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate (CID 66973624) is cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate.
What is the SMILES notation for cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate?
The canonical SMILES for cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate is CC(C(=O)OC1CCCCC1)=C(CO)CO.
What is the InChIKey of cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate?
The InChIKey is ANFFLCBCDYBUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(10(7-13)8-14)12(15)16-11-5-3-2-4-6-11/h11,13-14H,2-8H2,1H3.
What are the key properties of cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate?
cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-hydroxy-3-(hydroxymethyl)-2-methylbut-2-enoate is sourced from PubChem (CID 66973624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).