methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

C13H20O3 — CID 59968764

IUPACmethyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@H]1CC=C(C)C(O)(CC(=O)OC)C1
InChIInChI=1S/C13H20O3/c1-9(2)11-6-5-10(3)13(15,7-11)8-12(14)16-4/h5,11,15H,1,6-8H2,2-4H3/t11-,13?/m0/s1
InChIKeyIIUWXGYRHURVOQ-AMGKYWFPSA-N
MW224.30 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 59968764) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID59968764
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@H]1CC=C(C)C(O)(CC(=O)OC)C1
InChIInChI=1S/C13H20O3/c1-9(2)11-6-5-10(3)13(15,7-11)8-12(14)16-4/h5,11,15H,1,6-8H2,2-4H3/t11-,13?/m0/s1
InChIKeyIIUWXGYRHURVOQ-AMGKYWFPSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.21
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-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (CID 59968764) is methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is C=C(C)[C@H]1CC=C(C)C(O)(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is IIUWXGYRHURVOQ-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H20O3/c1-9(2)11-6-5-10(3)13(15,7-11)8-12(14)16-4/h5,11,15H,1,6-8H2,2-4H3/t11-,13?/m0/s1.
What are the key properties of methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 224.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 59968764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).