(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate

C15H20O3 — CID 86929341

IUPAC(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
SMILESCc1cccc(OC(=O)CCC2CCCO2)c1C
InChIInChI=1S/C15H20O3/c1-11-5-3-7-14(12(11)2)18-15(16)9-8-13-6-4-10-17-13/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyQOMGQWBTVGPEKN-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.17
Rot. Bonds4

About (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate

(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate (PubChem CID 86929341) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
PubChem CID86929341
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate
SMILESCc1cccc(OC(=O)CCC2CCCO2)c1C
InChIInChI=1S/C15H20O3/c1-11-5-3-7-14(12(11)2)18-15(16)9-8-13-6-4-10-17-13/h3,5,7,13H,4,6,8-10H2,1-2H3
InChIKeyQOMGQWBTVGPEKN-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
N-[5-[1-(2,3-dimethylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]-3-(oxolan-2-yl)propanamide
CID 46969308
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255
(2S)-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 92676912
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
2-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62573039
3-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 55595482
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
N-(3-chloro-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956717
N-[2-methyl-3-[3-(oxolan-2-yl)propanoylamino]phenyl]benzamide
CID 87028458
3-phenylpropyl 3-(oxolan-2-yl)propanoate
CID 78859306
3-methyl-2-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 65158626

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate?
The IUPAC name of (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate (CID 86929341) is (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate.
What is the SMILES notation for (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate?
The canonical SMILES for (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate is Cc1cccc(OC(=O)CCC2CCCO2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate?
The InChIKey is QOMGQWBTVGPEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11-5-3-7-14(12(11)2)18-15(16)9-8-13-6-4-10-17-13/h3,5,7,13H,4,6,8-10H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate?
(2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate has a molecular weight of 248.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 3-(oxolan-2-yl)propanoate is sourced from PubChem (CID 86929341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).