methyl 3-(2H-pyran-3-yl)propanoate

C9H12O3 — CID 140976140

IUPACmethyl 3-(2H-pyran-3-yl)propanoate
SMILESCOC(=O)CCC1=CC=COC1
InChIInChI=1S/C9H12O3/c1-11-9(10)5-4-8-3-2-6-12-7-8/h2-3,6H,4-5,7H2,1H3
InChIKeyWMHXEEFPIMACIC-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.41
Rot. Bonds3

About methyl 3-(2H-pyran-3-yl)propanoate

methyl 3-(2H-pyran-3-yl)propanoate (PubChem CID 140976140) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl 3-(2H-pyran-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2H-pyran-3-yl)propanoate
PubChem CID140976140
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl 3-(2H-pyran-3-yl)propanoate
SMILESCOC(=O)CCC1=CC=COC1
InChIInChI=1S/C9H12O3/c1-11-9(10)5-4-8-3-2-6-12-7-8/h2-3,6H,4-5,7H2,1H3
InChIKeyWMHXEEFPIMACIC-UHFFFAOYSA-N
XLogP1.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Propylpyranone
CID 19860913
Methylenbispyrone
CID 118163187
Ethyl 6-methyl-2-methylidene-3,4-dihydropyran-5-carboxylate
CID 15175277
Ethyl 4-methoxy-2,6-dimethylcyclohexa-1,3-diene-1-carboxylate
CID 92016912
gamma-Pentylpyrone
CID 129848371
Methyl 6-(2-oxo-3,4-dihydropyran-6-yl)cyclohepta-1,3,5-triene-1-carboxylate
CID 162411738
Methyl 2-methyl-1,3-cyclohexadiene-1-carboxylate
CID 12568776
Methyl 2-methoxycyclohexa-1,3-diene-1-carboxylate
CID 12829799
Methyl 4-methoxycyclohexa-1,3-diene-1-carboxylate
CID 12829804
Methyl 5-(3-sulfanylidenecyclohexa-1,5-dien-1-yl)oxypentanoate
CID 20035193
Methyl 5-cyclohexa-1,5-dien-1-yloxy-2,2-dimethylpentanoate
CID 21280339
3-(2H-pyran-3-yl)propanoic acid
CID 22114020

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-pyran-3-yl)propanoate?
The IUPAC name of methyl 3-(2H-pyran-3-yl)propanoate (CID 140976140) is methyl 3-(2H-pyran-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2H-pyran-3-yl)propanoate?
The canonical SMILES for methyl 3-(2H-pyran-3-yl)propanoate is COC(=O)CCC1=CC=COC1.
What is the InChIKey of methyl 3-(2H-pyran-3-yl)propanoate?
The InChIKey is WMHXEEFPIMACIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9(10)5-4-8-3-2-6-12-7-8/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-(2H-pyran-3-yl)propanoate?
methyl 3-(2H-pyran-3-yl)propanoate has a molecular weight of 168.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-pyran-3-yl)propanoate is sourced from PubChem (CID 140976140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).