methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate

C15H20O4 — CID 146522229

IUPACmethyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(C#CC3(O)CCOCC3)CC1C2
InChIInChI=1S/C15H20O4/c1-18-13(16)12-10-14(8-11(12)9-14)2-3-15(17)4-6-19-7-5-15/h11-12,17H,4-10H2,1H3
InChIKeyZLWXCQGLSXQSFJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.12
Rot. Bonds1

About methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate

methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 146522229) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate
PubChem CID146522229
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(C#CC3(O)CCOCC3)CC1C2
InChIInChI=1S/C15H20O4/c1-18-13(16)12-10-14(8-11(12)9-14)2-3-15(17)4-6-19-7-5-15/h11-12,17H,4-10H2,1H3
InChIKeyZLWXCQGLSXQSFJ-UHFFFAOYSA-N
XLogP1.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate with MolForge

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Related Compounds

methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
CID 167717146
dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
CID 170031448
methyl 3-(3-hydroxyoxetan-3-yl)prop-2-ynoate
CID 130307216
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (2Z,3R,4R)-2-(1-cyano-2-methoxy-2-oxoethylidene)-1-methylpyrrolidine-3,4-dicarboxylate
CID 14711595
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl 7-oxa-2-azaspiro[3.5]nonane-3-carboxylate;hydrochloride
CID 126791141
methyl 7-oxa-1-azaspiro[3.5]nonane-3-carboxylate;hydrochloride
CID 155970957
methyl 2-oxaspiro[3.3]heptane-6-carboxylate
CID 135392775
dimethyl 2-(1,9-dioxaspiro[5.5]undecan-4-yl)propanedioate
CID 103972495
methyl 8-oxa-2-azaspiro[4.5]decane-4-carboxylate
CID 104706034

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate (CID 146522229) is methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate is COC(=O)C1CC2(C#CC3(O)CCOCC3)CC1C2.
What is the InChIKey of methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is ZLWXCQGLSXQSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-13(16)12-10-14(8-11(12)9-14)2-3-15(17)4-6-19-7-5-15/h11-12,17H,4-10H2,1H3.
What are the key properties of methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate?
methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 146522229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).