methyl (2S)-2-cyclohexylpent-4-ynoate

C12H18O2 — CID 58939028

IUPACmethyl (2S)-2-cyclohexylpent-4-ynoate
SMILESC#CC[C@H](C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h1,10-11H,4-9H2,2H3/t11-/m0/s1
InChIKeyXAAOZPRABASUBQ-NSHDSACASA-N
MW194.27 g/mol
LogP2.38
Rot. Bonds3

About methyl (2S)-2-cyclohexylpent-4-ynoate

methyl (2S)-2-cyclohexylpent-4-ynoate (PubChem CID 58939028) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexylpent-4-ynoate
PubChem CID58939028
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl (2S)-2-cyclohexylpent-4-ynoate
SMILESC#CC[C@H](C(=O)OC)C1CCCCC1
InChIInChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h1,10-11H,4-9H2,2H3/t11-/m0/s1
InChIKeyXAAOZPRABASUBQ-NSHDSACASA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyclohexylpent-4-ynoate?
The IUPAC name of methyl (2S)-2-cyclohexylpent-4-ynoate (CID 58939028) is methyl (2S)-2-cyclohexylpent-4-ynoate.
What is the SMILES notation for methyl (2S)-2-cyclohexylpent-4-ynoate?
The canonical SMILES for methyl (2S)-2-cyclohexylpent-4-ynoate is C#CC[C@H](C(=O)OC)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-cyclohexylpent-4-ynoate?
The InChIKey is XAAOZPRABASUBQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O2/c1-3-7-11(12(13)14-2)10-8-5-4-6-9-10/h1,10-11H,4-9H2,2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexylpent-4-ynoate?
methyl (2S)-2-cyclohexylpent-4-ynoate has a molecular weight of 194.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexylpent-4-ynoate is sourced from PubChem (CID 58939028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).