methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate

C10H14O2 — CID 138626105

IUPACmethyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate
SMILESCOC(=O)[C@@H](C)CC#CC1CC1
InChIInChI=1S/C10H14O2/c1-8(10(11)12-2)4-3-5-9-6-7-9/h8-9H,4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYYFMTCIPNOFPMJ-QMMMGPOBSA-N
MW166.22 g/mol
LogP1.60
Rot. Bonds2

About methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate

methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate (PubChem CID 138626105) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate.

Molecular Properties

Compound Namemethyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate
PubChem CID138626105
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Namemethyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate
SMILESCOC(=O)[C@@H](C)CC#CC1CC1
InChIInChI=1S/C10H14O2/c1-8(10(11)12-2)4-3-5-9-6-7-9/h8-9H,4,6-7H2,1-2H3/t8-/m0/s1
InChIKeyYYFMTCIPNOFPMJ-QMMMGPOBSA-N
XLogP1.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate?
The IUPAC name of methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate (CID 138626105) is methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate.
What is the SMILES notation for methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate?
The canonical SMILES for methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate is COC(=O)[C@@H](C)CC#CC1CC1.
What is the InChIKey of methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate?
The InChIKey is YYFMTCIPNOFPMJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14O2/c1-8(10(11)12-2)4-3-5-9-6-7-9/h8-9H,4,6-7H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate?
methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate has a molecular weight of 166.22 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-cyclopropyl-2-methylpent-4-ynoate is sourced from PubChem (CID 138626105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).