methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate

C10H16O3 — CID 66037166

IUPACmethyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1(O)C=CCCC1
InChIInChI=1S/C10H16O3/c1-8(9(11)13-2)10(12)6-4-3-5-7-10/h4,6,8,12H,3,5,7H2,1-2H3
InChIKeyBQYXGCAEMOOUJY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.27
Rot. Bonds2

About methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate

methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate (PubChem CID 66037166) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate
PubChem CID66037166
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate
SMILESCOC(=O)C(C)C1(O)C=CCCC1
InChIInChI=1S/C10H16O3/c1-8(9(11)13-2)10(12)6-4-3-5-7-10/h4,6,8,12H,3,5,7H2,1-2H3
InChIKeyBQYXGCAEMOOUJY-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.27
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-(1-hydroxycyclohex-2-en-1-yl)propanoate?
The IUPAC name of methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate (CID 66037166) is methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate.
What is the SMILES notation for methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate?
The canonical SMILES for methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate is COC(=O)C(C)C1(O)C=CCCC1.
What is the InChIKey of methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate?
The InChIKey is BQYXGCAEMOOUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(9(11)13-2)10(12)6-4-3-5-7-10/h4,6,8,12H,3,5,7H2,1-2H3.
What are the key properties of methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate?
methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate has a molecular weight of 184.23 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate is sourced from PubChem (CID 66037166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).