methyl 4-[3-(oxolan-2-yl)propoxy]benzoate

C15H20O4 — CID 65158529

IUPACmethyl 4-[3-(oxolan-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCC2CCCO2)cc1
InChIInChI=1S/C15H20O4/c1-17-15(16)12-6-8-14(9-7-12)19-11-3-5-13-4-2-10-18-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyOWICYJRCIOXGDU-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.81
Rot. Bonds6

About methyl 4-[3-(oxolan-2-yl)propoxy]benzoate

methyl 4-[3-(oxolan-2-yl)propoxy]benzoate (PubChem CID 65158529) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[3-(oxolan-2-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(oxolan-2-yl)propoxy]benzoate
PubChem CID65158529
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-[3-(oxolan-2-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCC2CCCO2)cc1
InChIInChI=1S/C15H20O4/c1-17-15(16)12-6-8-14(9-7-12)19-11-3-5-13-4-2-10-18-13/h6-9,13H,2-5,10-11H2,1H3
InChIKeyOWICYJRCIOXGDU-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl) 4-[[(2S)-oxolan-2-yl]methoxy]benzoate
CID 2677890
2-methyl-4-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 107671293
2-[3-(4-tert-butylphenoxy)propyl]oxolane
CID 65170270
[4-[3-(oxolan-2-yl)propoxy]phenyl]boronic acid
CID 65163245
4-[3-(oxolan-2-yl)propoxy]aniline
CID 65158811
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
2-methyl-N-[[4-[3-(oxolan-2-yl)propoxy]phenyl]methyl]propan-1-amine
CID 65158401
methyl 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54374946
methyl 4-[[2-oxo-2-[4-(oxolan-2-ylmethoxy)anilino]ethyl]amino]benzoate
CID 54816958

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(oxolan-2-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(oxolan-2-yl)propoxy]benzoate (CID 65158529) is methyl 4-[3-(oxolan-2-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(oxolan-2-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(oxolan-2-yl)propoxy]benzoate is COC(=O)c1ccc(OCCCC2CCCO2)cc1.
What is the InChIKey of methyl 4-[3-(oxolan-2-yl)propoxy]benzoate?
The InChIKey is OWICYJRCIOXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-17-15(16)12-6-8-14(9-7-12)19-11-3-5-13-4-2-10-18-13/h6-9,13H,2-5,10-11H2,1H3.
What are the key properties of methyl 4-[3-(oxolan-2-yl)propoxy]benzoate?
methyl 4-[3-(oxolan-2-yl)propoxy]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(oxolan-2-yl)propoxy]benzoate is sourced from PubChem (CID 65158529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).