methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol

C16H16O4 — CID 175258960

IUPACmethyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
SMILESCOC(=O)c1ccccc1.OCc1ccc2c(c1)OC2
InChIInChI=1S/2C8H8O2/c9-4-6-1-2-7-5-10-8(7)3-6;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3
InChIKeyJBBPHIHPECYSNY-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.54
Rot. Bonds2

About methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol

methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol (PubChem CID 175258960) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol.

Molecular Properties

Compound Namemethyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
PubChem CID175258960
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Namemethyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol
SMILESCOC(=O)c1ccccc1.OCc1ccc2c(c1)OC2
InChIInChI=1S/2C8H8O2/c9-4-6-1-2-7-5-10-8(7)3-6;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3
InChIKeyJBBPHIHPECYSNY-UHFFFAOYSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol with MolForge

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Related Compounds

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methyl benzoate;hydrate
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4H-1,3-benzodioxin-7-ylmethanol
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methyl (11S)-11-hydroxy-6,11-dihydrobenzo[c][1]benzoxepine-9-carboxylate
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ethane;methoxymethane;methyl benzoate
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methyl benzoate;2-methylpropan-1-ol
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methyl 11-benzylsulfanyl-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
CID 10339495
methyl benzoate;propane-1,2,3-triol
CID 141209730
methyl 4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
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methyl benzoate;pentane
CID 142510193
[3-(hydroxymethyl)-6H-benzo[c]chromen-8-yl]methanol
CID 144823127

Frequently Asked Questions

What is the IUPAC name of methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol?
The IUPAC name of methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol (CID 175258960) is methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol.
What is the SMILES notation for methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol?
The canonical SMILES for methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol is COC(=O)c1ccccc1.OCc1ccc2c(c1)OC2.
What is the InChIKey of methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol?
The InChIKey is JBBPHIHPECYSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8O2/c9-4-6-1-2-7-5-10-8(7)3-6;1-10-8(9)7-5-3-2-4-6-7/h1-3,9H,4-5H2;2-6H,1H3.
What are the key properties of methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol?
methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol has a molecular weight of 272.30 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzoate;7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylmethanol is sourced from PubChem (CID 175258960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).