(4-methylphenyl) oxolane-2-carboxylate

C12H14O3 — CID 143671181

IUPAC(4-methylphenyl) oxolane-2-carboxylate
SMILESCc1ccc(OC(=O)C2CCCO2)cc1
InChIInChI=1S/C12H14O3/c1-9-4-6-10(7-5-9)15-12(13)11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3
InChIKeyPEUBXPRIFSZTOI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.08
Rot. Bonds2

About (4-methylphenyl) oxolane-2-carboxylate

(4-methylphenyl) oxolane-2-carboxylate (PubChem CID 143671181) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (4-methylphenyl) oxolane-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) oxolane-2-carboxylate
PubChem CID143671181
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(4-methylphenyl) oxolane-2-carboxylate
SMILESCc1ccc(OC(=O)C2CCCO2)cc1
InChIInChI=1S/C12H14O3/c1-9-4-6-10(7-5-9)15-12(13)11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3
InChIKeyPEUBXPRIFSZTOI-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.08
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

[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
(2,2,4-trimethyl-1H-quinolin-6-yl) (2S)-oxolane-2-carboxylate
CID 6541641
2-(4-methylphenyl)-1-(oxolan-2-yl)ethanone
CID 61080286
(2-acetyl-5-methoxyphenyl) (2R)-oxolane-2-carboxylate
CID 124504616
[3-(3,5-dimethylphenoxy)-4-oxochromen-7-yl] (2R)-oxolane-2-carboxylate
CID 7082784
[4-(5-undecyl-1,3,4-thiadiazol-2-yl)phenyl] oxolane-2-carboxylate
CID 57267932
[4-(4-decoxy-3-fluorophenyl)phenyl] oxolane-2-carboxylate
CID 59933324
[3-(4-methylphenoxy)azetidin-1-yl]-[1-(oxolane-2-carbonyl)piperidin-4-yl]methanone
CID 90652723
(2S)-N'-(4-methylbenzoyl)oxolane-2-carbohydrazide
CID 40870131
(4-methylphenyl)-(oxetan-2-yl)methanone
CID 144956572
[(2Z)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274803
[4-[(4-methylphenyl)methyl]piperazin-4-ium-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 6977914

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) oxolane-2-carboxylate?
The IUPAC name of (4-methylphenyl) oxolane-2-carboxylate (CID 143671181) is (4-methylphenyl) oxolane-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) oxolane-2-carboxylate?
The canonical SMILES for (4-methylphenyl) oxolane-2-carboxylate is Cc1ccc(OC(=O)C2CCCO2)cc1.
What is the InChIKey of (4-methylphenyl) oxolane-2-carboxylate?
The InChIKey is PEUBXPRIFSZTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-4-6-10(7-5-9)15-12(13)11-3-2-8-14-11/h4-7,11H,2-3,8H2,1H3.
What are the key properties of (4-methylphenyl) oxolane-2-carboxylate?
(4-methylphenyl) oxolane-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) oxolane-2-carboxylate is sourced from PubChem (CID 143671181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).