methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate

C13H22O3 — CID 57219771

IUPACmethyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate
SMILESCOC(=O)C(C)=C(CO)C1CCC(C)CC1
InChIInChI=1S/C13H22O3/c1-9-4-6-11(7-5-9)12(8-14)10(2)13(15)16-3/h9,11,14H,4-8H2,1-3H3
InChIKeyJPSMGCYHGQAKEE-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.29
Rot. Bonds3

About methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate

methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate (PubChem CID 57219771) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate
PubChem CID57219771
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate
SMILESCOC(=O)C(C)=C(CO)C1CCC(C)CC1
InChIInChI=1S/C13H22O3/c1-9-4-6-11(7-5-9)12(8-14)10(2)13(15)16-3/h9,11,14H,4-8H2,1-3H3
InChIKeyJPSMGCYHGQAKEE-UHFFFAOYSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.29
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 methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate?
The IUPAC name of methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate (CID 57219771) is methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate.
What is the SMILES notation for methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate?
The canonical SMILES for methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate is COC(=O)C(C)=C(CO)C1CCC(C)CC1.
What is the InChIKey of methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate?
The InChIKey is JPSMGCYHGQAKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9-4-6-11(7-5-9)12(8-14)10(2)13(15)16-3/h9,11,14H,4-8H2,1-3H3.
What are the key properties of methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate?
methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-methyl-3-(4-methylcyclohexyl)but-2-enoate is sourced from PubChem (CID 57219771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).