[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate

C12H16O3 — CID 10058890

IUPAC[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate
SMILESC#CC1=C(C)[C@H](OC(=O)CC)C[C@@H](O)C1
InChIInChI=1S/C12H16O3/c1-4-9-6-10(13)7-11(8(9)3)15-12(14)5-2/h1,10-11,13H,5-7H2,2-3H3/t10-,11+/m0/s1
InChIKeyMVMVGGXEGGJOKE-WDEREUQCSA-N
MW208.26 g/mol
LogP1.41
Rot. Bonds2

About [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate

[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate (PubChem CID 10058890) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate.

Molecular Properties

Compound Name[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate
PubChem CID10058890
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate
SMILESC#CC1=C(C)[C@H](OC(=O)CC)C[C@@H](O)C1
InChIInChI=1S/C12H16O3/c1-4-9-6-10(13)7-11(8(9)3)15-12(14)5-2/h1,10-11,13H,5-7H2,2-3H3/t10-,11+/m0/s1
InChIKeyMVMVGGXEGGJOKE-WDEREUQCSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate with MolForge

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Related Compounds

Alkyldihydropyrone B
CID 139583366
1-(2-Ethynylcyclohexen-1-yl)ethyl acetate
CID 121010187
[(1R,5R)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10241726
[(1S,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245359
[(1R,5S)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245365
[(1S,5S)-3-ethynyl-5-hydroxycyclohex-3-en-1-yl] acetate
CID 102245371
[(1R,5R)-3-ethynyl-5-hydroxycyclohex-2-en-1-yl] acetate
CID 102245374
[(1R,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10081331
[(1S,5S)-3-ethynyl-5-hydroxy-4-methylcyclohex-3-en-1-yl] acetate
CID 10035514
[(1S,5R)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate
CID 10036498
[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] butanoate
CID 10036499
[(1S,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] 2-chloroacetate
CID 10105194

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate?
The IUPAC name of [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate (CID 10058890) is [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate.
What is the SMILES notation for [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate?
The canonical SMILES for [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate is C#CC1=C(C)[C@H](OC(=O)CC)C[C@@H](O)C1.
What is the InChIKey of [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate?
The InChIKey is MVMVGGXEGGJOKE-WDEREUQCSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-9-6-10(13)7-11(8(9)3)15-12(14)5-2/h1,10-11,13H,5-7H2,2-3H3/t10-,11+/m0/s1.
What are the key properties of [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate?
[(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate has a molecular weight of 208.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-ethynyl-5-hydroxy-2-methylcyclohex-2-en-1-yl] propanoate is sourced from PubChem (CID 10058890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).