methyl 2-cyclohexyl-2-hydroxypent-4-enoate

C12H20O3 — CID 23655645

IUPACmethyl 2-cyclohexyl-2-hydroxypent-4-enoate
SMILESC=CCC(O)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h3,10,14H,1,4-9H2,2H3
InChIKeyMALPJJCSJIWCTL-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-cyclohexyl-2-hydroxypent-4-enoate

methyl 2-cyclohexyl-2-hydroxypent-4-enoate (PubChem CID 23655645) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-cyclohexyl-2-hydroxypent-4-enoate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-2-hydroxypent-4-enoate
PubChem CID23655645
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-cyclohexyl-2-hydroxypent-4-enoate
SMILESC=CCC(O)(C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H20O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h3,10,14H,1,4-9H2,2H3
InChIKeyMALPJJCSJIWCTL-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 methyl 2-cyclohexyl-2-hydroxypent-4-enoate?
The IUPAC name of methyl 2-cyclohexyl-2-hydroxypent-4-enoate (CID 23655645) is methyl 2-cyclohexyl-2-hydroxypent-4-enoate.
What is the SMILES notation for methyl 2-cyclohexyl-2-hydroxypent-4-enoate?
The canonical SMILES for methyl 2-cyclohexyl-2-hydroxypent-4-enoate is C=CCC(O)(C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexyl-2-hydroxypent-4-enoate?
The InChIKey is MALPJJCSJIWCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-9-12(14,11(13)15-2)10-7-5-4-6-8-10/h3,10,14H,1,4-9H2,2H3.
What are the key properties of methyl 2-cyclohexyl-2-hydroxypent-4-enoate?
methyl 2-cyclohexyl-2-hydroxypent-4-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 methyl 2-cyclohexyl-2-hydroxypent-4-enoate is sourced from PubChem (CID 23655645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).