methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate

C11H18O3 — CID 13288971

IUPACmethyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)C1=CCCCC1
InChIInChI=1S/C11H18O3/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h5,10,12H,2-4,6-8H2,1H3
InChIKeyPGYOMMRDJVNMLV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds4

About methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate

methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate (PubChem CID 13288971) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate
PubChem CID13288971
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)C1=CCCCC1
InChIInChI=1S/C11H18O3/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h5,10,12H,2-4,6-8H2,1H3
InChIKeyPGYOMMRDJVNMLV-UHFFFAOYSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
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-(cyclohexen-1-yl)-4-hydroxybutanoate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate (CID 13288971) is methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate is COC(=O)C(CCO)C1=CCCCC1.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate?
The InChIKey is PGYOMMRDJVNMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-14-11(13)10(7-8-12)9-5-3-2-4-6-9/h5,10,12H,2-4,6-8H2,1H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate?
methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate has a molecular weight of 198.26 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-4-hydroxybutanoate is sourced from PubChem (CID 13288971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).