methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate

C14H14O4 — CID 156879251

IUPACmethyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2(O)CCOC2)cc1
InChIInChI=1S/C14H14O4/c1-17-13(15)12-4-2-11(3-5-12)6-7-14(16)8-9-18-10-14/h2-5,16H,8-10H2,1H3
InChIKeyZVNICSDMHUBTGF-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.98
Rot. Bonds1

About methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate

methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate (PubChem CID 156879251) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate
PubChem CID156879251
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CC2(O)CCOC2)cc1
InChIInChI=1S/C14H14O4/c1-17-13(15)12-4-2-11(3-5-12)6-7-14(16)8-9-18-10-14/h2-5,16H,8-10H2,1H3
InChIKeyZVNICSDMHUBTGF-UHFFFAOYSA-N
XLogP0.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(1-aminocyclohexyl)ethynyl]benzoate
CID 69202063
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl)ethynyl]benzoate
CID 166558967
methyl 4-[3-(4-methylsulfanylphenyl)prop-2-ynoyl]benzoate
CID 11702309
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
methyl 4-buta-1,3-diynylbenzoate
CID 15492919
methyl 4-[[(5R)-2,9-dioxa-6-azaspiro[4.5]decan-6-yl]methyl]benzoate
CID 124626482
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-ethynylbenzoate
CID 640163
methyl 4-[(1S)-1-[(3-aminooxolane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 163364958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate?
The IUPAC name of methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate (CID 156879251) is methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate is COC(=O)c1ccc(C#CC2(O)CCOC2)cc1.
What is the InChIKey of methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate?
The InChIKey is ZVNICSDMHUBTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(15)12-4-2-11(3-5-12)6-7-14(16)8-9-18-10-14/h2-5,16H,8-10H2,1H3.
What are the key properties of methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate?
methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate has a molecular weight of 246.26 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-hydroxyoxolan-3-yl)ethynyl]benzoate is sourced from PubChem (CID 156879251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).