methyl 4-(oxolan-2-yl)but-2-ynoate

C9H12O3 — CID 65159346

IUPACmethyl 4-(oxolan-2-yl)but-2-ynoate
SMILESCOC(=O)C#CCC1CCCO1
InChIInChI=1S/C9H12O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,3-5,7H2,1H3
InChIKeyFHNILAODPFLIKT-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds1

About methyl 4-(oxolan-2-yl)but-2-ynoate

methyl 4-(oxolan-2-yl)but-2-ynoate (PubChem CID 65159346) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 4-(oxolan-2-yl)but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-(oxolan-2-yl)but-2-ynoate
PubChem CID65159346
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 4-(oxolan-2-yl)but-2-ynoate
SMILESCOC(=O)C#CCC1CCCO1
InChIInChI=1S/C9H12O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,3-5,7H2,1H3
InChIKeyFHNILAODPFLIKT-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7013045
N-(3-methoxypropyl)-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7013044
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
methyl 3-(oxolan-2-ylmethyl)but-3-enoate
CID 117268632
methyl 2-[[(2R)-oxolan-2-yl]methylamino]acetate
CID 28585559
1-[(2R)-oxolan-2-yl]propan-2-one
CID 12812293
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
methyl 4-oxo-4-(oxolan-2-ylmethylamino)butanoate
CID 112511188
N-(2-methoxyethyl)-2-(oxolan-2-yl)acetamide
CID 110696561

Frequently Asked Questions

What is the IUPAC name of methyl 4-(oxolan-2-yl)but-2-ynoate?
The IUPAC name of methyl 4-(oxolan-2-yl)but-2-ynoate (CID 65159346) is methyl 4-(oxolan-2-yl)but-2-ynoate.
What is the SMILES notation for methyl 4-(oxolan-2-yl)but-2-ynoate?
The canonical SMILES for methyl 4-(oxolan-2-yl)but-2-ynoate is COC(=O)C#CCC1CCCO1.
What is the InChIKey of methyl 4-(oxolan-2-yl)but-2-ynoate?
The InChIKey is FHNILAODPFLIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9(10)6-2-4-8-5-3-7-12-8/h8H,3-5,7H2,1H3.
What are the key properties of methyl 4-(oxolan-2-yl)but-2-ynoate?
methyl 4-(oxolan-2-yl)but-2-ynoate has a molecular weight of 168.19 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(oxolan-2-yl)but-2-ynoate is sourced from PubChem (CID 65159346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).